4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid

C13H11NO3 — CID 22730315

IUPAC4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C13H11NO3/c1-14-8-11(6-7-12(14)15)9-2-4-10(5-3-9)13(16)17/h2-8H,1H3,(H,16,17)
InChIKeyWZTWQZPRGJCRSW-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.75
Rot. Bonds2

About 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid

4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid (PubChem CID 22730315) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid.

Molecular Properties

Compound Name4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid
PubChem CID22730315
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid
SMILESCn1cc(-c2ccc(C(=O)O)cc2)ccc1=O
InChIInChI=1S/C13H11NO3/c1-14-8-11(6-7-12(14)15)9-2-4-10(5-3-9)13(16)17/h2-8H,1H3,(H,16,17)
InChIKeyWZTWQZPRGJCRSW-UHFFFAOYSA-N
XLogP1.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid?
The IUPAC name of 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid (CID 22730315) is 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid.
What is the SMILES notation for 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid?
The canonical SMILES for 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid is Cn1cc(-c2ccc(C(=O)O)cc2)ccc1=O.
What is the InChIKey of 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid?
The InChIKey is WZTWQZPRGJCRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-14-8-11(6-7-12(14)15)9-2-4-10(5-3-9)13(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid?
4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid has a molecular weight of 229.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-6-oxo-3-pyridinyl)benzoic acid is sourced from PubChem (CID 22730315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).