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

C14H9BrN2O3 — CID 86711541

IUPAC5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESN#Cc1ccc(Cn2cc(Br)c(=O)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H9BrN2O3/c15-12-8-17(7-11(13(12)18)14(19)20)6-10-3-1-9(5-16)2-4-10/h1-4,7-8H,6H2,(H,19,20)
InChIKeyBTPXNVVQPVYUKK-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.23
Rot. Bonds3

About 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid

5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 86711541) has the molecular formula C14H9BrN2O3 and a molecular weight of 333.14 g/mol. Its IUPAC name is 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid
PubChem CID86711541
Molecular FormulaC14H9BrN2O3
Molecular Weight333.14 g/mol
Exact Mass331.98
IUPAC Name5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESN#Cc1ccc(Cn2cc(Br)c(=O)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H9BrN2O3/c15-12-8-17(7-11(13(12)18)14(19)20)6-10-3-1-9(5-16)2-4-10/h1-4,7-8H,6H2,(H,19,20)
InChIKeyBTPXNVVQPVYUKK-UHFFFAOYSA-N
XLogP2.23
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-iodo-4-oxopyridine-3-carboxylic acid
CID 151440312
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723
3-amino-5-bromo-1-[(4-bromophenyl)methyl]pyridin-4-one
CID 103961993
1-[(4-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756069
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid
CID 91437687
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzonitrile
CID 2398166
1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19957318

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid (CID 86711541) is 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid is N#Cc1ccc(Cn2cc(Br)c(=O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is BTPXNVVQPVYUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3/c15-12-8-17(7-11(13(12)18)14(19)20)6-10-3-1-9(5-16)2-4-10/h1-4,7-8H,6H2,(H,19,20).
What are the key properties of 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid?
5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 333.14 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-cyanophenyl)methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 86711541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).