3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid

C16H13N3O4 — CID 135589265

IUPAC3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1c(O)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C16H13N3O4/c1-8-3-4-10(16(22)23)5-13(8)18-7-12-9(2)11(6-17)14(20)19-15(12)21/h3-5,7H,1-2H3,(H,22,23)(H2,19,20,21)/b18-7+
InChIKeyLJWYCXDNKCGGLC-CNHKJKLMSA-N
MW311.30 g/mol
LogP2.02
Rot. Bonds3

About 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid

3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid (PubChem CID 135589265) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid
PubChem CID135589265
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1c(O)[nH]c(=O)c(C#N)c1C
InChIInChI=1S/C16H13N3O4/c1-8-3-4-10(16(22)23)5-13(8)18-7-12-9(2)11(6-17)14(20)19-15(12)21/h3-5,7H,1-2H3,(H,22,23)(H2,19,20,21)/b18-7+
InChIKeyLJWYCXDNKCGGLC-CNHKJKLMSA-N
XLogP2.02
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 4166133
6-hydroxy-4-methyl-2-oxo-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]-1H-pyridine-3-carbonitrile
CID 3545752
4-chloro-3-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoic acid
CID 136790716
3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid
CID 137074723
5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135668915
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
2-hydroxy-4-methyl-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 11679891
4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135619732
3-(4-cyano-5-oxo-1,2-dihydropyrazol-3-yl)-4-methylbenzoic acid
CID 123217046
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid
CID 137085922
1-butyl-5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668912
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid (CID 135589265) is 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=C/c1c(O)[nH]c(=O)c(C#N)c1C.
What is the InChIKey of 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid?
The InChIKey is LJWYCXDNKCGGLC-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-8-3-4-10(16(22)23)5-13(8)18-7-12-9(2)11(6-17)14(20)19-15(12)21/h3-5,7H,1-2H3,(H,22,23)(H2,19,20,21)/b18-7+.
What are the key properties of 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid?
3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid has a molecular weight of 311.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid is sourced from PubChem (CID 135589265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).