1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid

C15H12N2O4 — CID 106792177

IUPAC1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESCOc1cc(Cn2cc(C(=O)O)ccc2=O)ccc1C#N
InChIInChI=1S/C15H12N2O4/c1-21-13-6-10(2-3-11(13)7-16)8-17-9-12(15(19)20)4-5-14(17)18/h2-6,9H,8H2,1H3,(H,19,20)
InChIKeyVBAPOHKSZFECJW-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.48
Rot. Bonds4

About 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid

1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 106792177) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
PubChem CID106792177
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
SMILESCOc1cc(Cn2cc(C(=O)O)ccc2=O)ccc1C#N
InChIInChI=1S/C15H12N2O4/c1-21-13-6-10(2-3-11(13)7-16)8-17-9-12(15(19)20)4-5-14(17)18/h2-6,9H,8H2,1H3,(H,19,20)
InChIKeyVBAPOHKSZFECJW-UHFFFAOYSA-N
XLogP1.48
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
methyl 1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 10638143
1-[(2-methoxy-4-pyridinyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 62993708
methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 106787924
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 73253839
2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 106792610
6-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]pyridine-3-carboxylic acid
CID 110128894
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile
CID 107103957

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid (CID 106792177) is 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid is COc1cc(Cn2cc(C(=O)O)ccc2=O)ccc1C#N.
What is the InChIKey of 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is VBAPOHKSZFECJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-21-13-6-10(2-3-11(13)7-16)8-17-9-12(15(19)20)4-5-14(17)18/h2-6,9H,8H2,1H3,(H,19,20).
What are the key properties of 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid?
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 284.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 106792177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).