2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid

C15H13NO5 — CID 19700956

IUPAC2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2ncccc2C(=O)O)c(CO)c1C(=O)O
InChIInChI=1S/C15H13NO5/c1-8-4-5-9(11(7-17)12(8)15(20)21)13-10(14(18)19)3-2-6-16-13/h2-6,17H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyJVLSXHKGKHHUSP-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.95
Rot. Bonds4

About 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid

2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid (PubChem CID 19700956) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid
PubChem CID19700956
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2ncccc2C(=O)O)c(CO)c1C(=O)O
InChIInChI=1S/C15H13NO5/c1-8-4-5-9(11(7-17)12(8)15(20)21)13-10(14(18)19)3-2-6-16-13/h2-6,17H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyJVLSXHKGKHHUSP-UHFFFAOYSA-N
XLogP1.95
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid (CID 19700956) is 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid is Cc1ccc(-c2ncccc2C(=O)O)c(CO)c1C(=O)O.
What is the InChIKey of 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid?
The InChIKey is JVLSXHKGKHHUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-8-4-5-9(11(7-17)12(8)15(20)21)13-10(14(18)19)3-2-6-16-13/h2-6,17H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid?
2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carboxy-2-(hydroxymethyl)-4-methylphenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 19700956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).