6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

C13H10BrNO3 — CID 69040841

IUPAC6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C13H10BrNO3/c14-9-3-1-8(2-4-9)7-10-5-6-11(13(17)18)12(16)15-10/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyNGEJZGXXGNRERF-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.43
Rot. Bonds3

About 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 69040841) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID69040841
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C13H10BrNO3/c14-9-3-1-8(2-4-9)7-10-5-6-11(13(17)18)12(16)15-10/h1-6H,7H2,(H,15,16)(H,17,18)
InChIKeyNGEJZGXXGNRERF-UHFFFAOYSA-N
XLogP2.43
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 69040841) is 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1ccc(Cc2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is NGEJZGXXGNRERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c14-9-3-1-8(2-4-9)7-10-5-6-11(13(17)18)12(16)15-10/h1-6H,7H2,(H,15,16)(H,17,18).
What are the key properties of 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 308.13 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69040841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).