2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile

C18H13N3O4 — CID 177464684

IUPAC2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile
SMILESC/C(=N\n1c(O)c(C#N)c(C)cc1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H13N3O4/c1-10-7-16(22)21(17(23)14(10)9-19)20-11(2)13-8-12-5-3-4-6-15(12)25-18(13)24/h3-8,23H,1-2H3/b20-11+
InChIKeyQZHVUAHCTFGAHV-RGVLZGJSSA-N
MW335.32 g/mol
LogP2.11
Rot. Bonds2

About 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile

2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile (PubChem CID 177464684) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile
PubChem CID177464684
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile
SMILESC/C(=N\n1c(O)c(C#N)c(C)cc1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H13N3O4/c1-10-7-16(22)21(17(23)14(10)9-19)20-11(2)13-8-12-5-3-4-6-15(12)25-18(13)24/h3-8,23H,1-2H3/b20-11+
InChIKeyQZHVUAHCTFGAHV-RGVLZGJSSA-N
XLogP2.11
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-oxochromene-3-carboxamide
CID 108740106
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737660
3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one
CID 50741718
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
CID 95242333
3-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 2751679
2-oxochromene-3-carboxylic acid
CID 161011590
(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
CID 134122496
N-[cyano-(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
CID 110664192

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile (CID 177464684) is 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile is C/C(=N\n1c(O)c(C#N)c(C)cc1=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile?
The InChIKey is QZHVUAHCTFGAHV-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-10-7-16(22)21(17(23)14(10)9-19)20-11(2)13-8-12-5-3-4-6-15(12)25-18(13)24/h3-8,23H,1-2H3/b20-11+.
What are the key properties of 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile?
2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile has a molecular weight of 335.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile is sourced from PubChem (CID 177464684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).