6-(2,6-Dimethyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one

Formula:C12H11N3O3 CAS:100008-90-0 ChemrytIQ

PropertyValue
Casrn100008-90-0
MolName6-(2,6-Dimethyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one
MolecularFormulaC12H11N3O3
SmilesCC(NC(C)=NC1=C(C=CC=C2)C2=O)=C1[N+]([O-])=O
InChIInChI=1S/C12H11N3O3/c1-7-12(15(17)18)11(14-8(2)13-7)9-5-3-4-6-10(9)16/h3-6H,1-2H3,(H,13,14)
InChIKXSQQZRHXHXUIMK-UHFFFAOYSA-N
CanonicalSyTyLFy999c405f9ee46def
TotalMolweight245.237
Molweight245.237
MonoisotopicMass245.080042
CLogP-0.1509
CLogS-2.727
H Acceptors6
H Donors1
TotalSurfaceArea185.71
Relative PSA0.35771
PolarSurfaceArea87.28
Druglikeness-1.9187
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.44444
Molecula Flexibility0.28542
Molecular Complexity0.82973
Fragments1
Non HAtoms18
NonCHAtoms6
Electronegative Atoms6
Rotatable Bond1
Rings Closures2
Small Rings2
Sp3Atoms3
BasicNitrogens1
AcidicOxygens1
StereoCon
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000339-32-1nonenonenoneC11H14NF179.2370.6275 ChemrytIQ
100004-81-7nonenonenoneC13H11NO3229.234-1.3547 ChemrytIQ
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766 ChemrytIQ
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916 ChemrytIQ
100-57-2highlowlowC6H6OHg294.703-2.3891 ChemrytIQ
10002-97-8nonenonenoneC18H30O2278.4340.24997 ChemrytIQ
100-90-3nonenonenoneC14H16N4O3S320.3724.7301 ChemrytIQ
100-16-3lowhighnoneC6H7N3O2153.141-9.8627 ChemrytIQ
100005-68-3nonenonenoneC13H12O4232.234-4.9451 ChemrytIQ
1000-87-9nonenonenoneC7H1296.1723-2.6557 ChemrytIQ
100-70-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141 ChemrytIQ
1000-41-5nonenonelowC10H18O154.252-9.05 ChemrytIQ
1000-84-6nonenonehighC4H9NO87.1215-6.3779 ChemrytIQ
10-13-2009nonenonenoneC15H14O5274.271-1.4702 ChemrytIQ
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1 ChemrytIQ
100-74-3highnonehighC6H13NO115.1753.7593 ChemrytIQ
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926 ChemrytIQ
1000198-80-0nonenonenoneC11H14NF179.237-0.04876 ChemrytIQ
100020-83-5nonenonelowC7H11O3B153.972-20.814 ChemrytIQ
10000-42-7highhighlowC20H18N4O3362.388-5.7793 ChemrytIQ
1000-63-1nonenonehighC8H18O130.23-19.78 ChemrytIQ
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574 ChemrytIQ
100-94-7nonenonenoneCl.C16H20N226.342-1.9788 ChemrytIQ
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356 ChemrytIQ
10001-46-4nonenonenoneC9H11N3O3209.2041.9565 ChemrytIQ
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653 ChemrytIQ
100-63-0highhighnoneC6H8N2108.144-4.3224 ChemrytIQ
100008-36-4nonenonenoneC17H22O2258.36-5.6379 ChemrytIQ
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213 ChemrytIQ
100-51-6highhighhighC7H8O108.14-2.2456 ChemrytIQ
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136 ChemrytIQ
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
1000000-13-4highhighhighC21H28O12472.441-0.17986 ChemrytIQ
1000-36-8nonenonenoneC11H25O3P236.29-27.011 ChemrytIQ
100009-99-2lowhighnoneC21H25NO4355.4332.9337 ChemrytIQ
1000171-05-0nonenonenoneC27H37O3P440.562-24.592 ChemrytIQ
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907 ChemrytIQ
100-91-4nonenonehighC17H25NO3291.393.3475 ChemrytIQ
1000018-48-3nonenonenoneC12H15NO4S269.321.5148 ChemrytIQ
100-48-1nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
100031-76-3nonenonenoneC30H44NO8P577.652-46.719 ChemrytIQ
1000-28-8nonenonenoneC6H3OF11300.067-44.343 ChemrytIQ
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714 ChemrytIQ
10002-37-6nonenonenoneC9H16N2O168.239-3.8085 ChemrytIQ
100-11-8lowhighnoneC7H6NO2Br216.034-13.162 ChemrytIQ
1000304-40-4nonenonenoneC11H17NO179.2622.2651 ChemrytIQ
1000160-75-7nonenonelowC14H17O2BS260.164-20.35 ChemrytIQ
1000-16-4nonenonenoneC13H30NO3P279.359-34.244 ChemrytIQ
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179 ChemrytIQ
100-02-7nonenonenoneC6H5NO3139.11-7.5665 ChemrytIQ
10001-13-5nonenonehighC12H22N2O210.323.9217 ChemrytIQ
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952 ChemrytIQ
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6 ChemrytIQ
1000269-67-9nonenonenoneC13H22N4234.3460.99367 ChemrytIQ
100-65-2highnonenoneC6H7NO109.128-1.548 ChemrytIQ
100004-93-1nonehighnoneC16H11NO2249.268-1.5746 ChemrytIQ
100-56-1highlowlowC6H5ClHg313.149-2.3575 ChemrytIQ
100-28-7highlowlowC7H4N2O3164.12-21.552 ChemrytIQ
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75 ChemrytIQ