1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid

C14H10N2O3 — CID 82902720

IUPAC1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
SMILESN#Cc1cccc(Cn2ccc(C(=O)O)cc2=O)c1
InChIInChI=1S/C14H10N2O3/c15-8-10-2-1-3-11(6-10)9-16-5-4-12(14(18)19)7-13(16)17/h1-7H,9H2,(H,18,19)
InChIKeyIBRJSAJAUKBSCP-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.47
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid

1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid (PubChem CID 82902720) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
PubChem CID82902720
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
SMILESN#Cc1cccc(Cn2ccc(C(=O)O)cc2=O)c1
InChIInChI=1S/C14H10N2O3/c15-8-10-2-1-3-11(6-10)9-16-5-4-12(14(18)19)7-13(16)17/h1-7H,9H2,(H,18,19)
InChIKeyIBRJSAJAUKBSCP-UHFFFAOYSA-N
XLogP1.47
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756083
1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82918341
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
1-[(3-bromo-4-fluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902406
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
3-cyanobenzoic acid;silver
CID 88821173
1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid
CID 94947489
3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile
CID 132967067
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid (CID 82902720) is 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid is N#Cc1cccc(Cn2ccc(C(=O)O)cc2=O)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid?
The InChIKey is IBRJSAJAUKBSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c15-8-10-2-1-3-11(6-10)9-16-5-4-12(14(18)19)7-13(16)17/h1-7H,9H2,(H,18,19).
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid?
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 82902720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).