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
100-38-9nonenonehighC6H15NS133.2580.17671 ChemrytIQ
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100-12-9nonenonenoneC8H9NO2151.164-7.7443 ChemrytIQ
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1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136 ChemrytIQ
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100-46-9nonenonenoneC7H9N107.155-2.0712 ChemrytIQ
100-51-6highhighhighC7H8O108.14-2.2456 ChemrytIQ
1000-84-6nonenonehighC4H9NO87.1215-6.3779 ChemrytIQ
100-76-5nonenonehighC7H13N111.1873.5517 ChemrytIQ
100-52-7highhighhighC7H6O106.124-4.225 ChemrytIQ
100-62-9lownonenoneC7H7N105.14-1.1924 ChemrytIQ
100031-76-3nonenonenoneC30H44NO8P577.652-46.719 ChemrytIQ
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664 ChemrytIQ
100-16-3lowhighnoneC6H7N3O2153.141-9.8627 ChemrytIQ
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592 ChemrytIQ
1000-05-1nonenonehighC8H26O3Si4282.635-83.299 ChemrytIQ
100-55-0nonenonenoneC6H7NO109.128-1.9045 ChemrytIQ
1000-91-5nonenonehighC5H14OSi118.251-35.679 ChemrytIQ
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825 ChemrytIQ
1000-43-7highhighhighC8H18Cl2Si213.223-31.848 ChemrytIQ
1000339-33-2nonenonenoneC10H11NClF199.6550.76 ChemrytIQ
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436 ChemrytIQ
1000339-32-1nonenonenoneC11H14NF179.2370.6275 ChemrytIQ
100004-94-2nonenonenoneC13H11NO2213.235-1.5864 ChemrytIQ
100004-92-0nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
100-97-0highhighhighC6H12N4140.1891.5849 ChemrytIQ
1000018-48-3nonenonenoneC12H15NO4S269.321.5148 ChemrytIQ
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895 ChemrytIQ
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815 ChemrytIQ
1000-86-8nonenonenoneC7H1296.1723-10.397 ChemrytIQ
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761 ChemrytIQ
100-83-4highnonelowC7H6O2122.123-4.1407 ChemrytIQ
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821 ChemrytIQ
100018-96-0highhighnoneC20H39O2I438.428-31.232 ChemrytIQ
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651 ChemrytIQ
10001-43-1nonenonenoneC15H18N6O2314.3484.1828 ChemrytIQ
10001-46-4nonenonenoneC9H11N3O3209.2041.9565 ChemrytIQ
1000269-71-5nonenonehighC12H18N2O2222.287-10.925 ChemrytIQ
1000269-65-7nonenonenoneC12H19N3205.3040.25629 ChemrytIQ
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216 ChemrytIQ
100-53-8nonehighhighC7H8S124.207-6.3177 ChemrytIQ
100016-58-8nonehighnoneC19H19NO5341.3621.8385 ChemrytIQ
100011-01-6nonenonenoneC9H18O2158.24-2.3462 ChemrytIQ
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326 ChemrytIQ
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074 ChemrytIQ
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937 ChemrytIQ
1000-40-4highnonelowC10H24S2Sn327.143-7.0269 ChemrytIQ
100004-78-2nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282 ChemrytIQ
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356 ChemrytIQ
100-22-1highhighnoneC10H16N2164.2510.40939 ChemrytIQ