1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid

C15H14NO4+ — CID 123627374

IUPAC1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c[n+]1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13NO4/c1-10-2-5-13(15(19)20)9-16(10)8-11-3-6-12(7-4-11)14(17)18/h2-7,9H,8H2,1H3,(H-,17,18,19,20)/p+1
InChIKeyIGUNCXVQNCWJGS-UHFFFAOYSA-O
MW272.28 g/mol
LogP1.73
Rot. Bonds4

About 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid

1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid (PubChem CID 123627374) has the molecular formula C15H14NO4+ and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid
PubChem CID123627374
Molecular FormulaC15H14NO4+
Molecular Weight272.28 g/mol
Exact Mass272.09
IUPAC Name1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c[n+]1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H13NO4/c1-10-2-5-13(15(19)20)9-16(10)8-11-3-6-12(7-4-11)14(17)18/h2-7,9H,8H2,1H3,(H-,17,18,19,20)/p+1
InChIKeyIGUNCXVQNCWJGS-UHFFFAOYSA-O
XLogP1.73
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid (CID 123627374) is 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid is Cc1ccc(C(=O)O)c[n+]1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid?
The InChIKey is IGUNCXVQNCWJGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13NO4/c1-10-2-5-13(15(19)20)9-16(10)8-11-3-6-12(7-4-11)14(17)18/h2-7,9H,8H2,1H3,(H-,17,18,19,20)/p+1.
What are the key properties of 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid?
1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid has a molecular weight of 272.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carboxyphenyl)methyl]-6-methylpyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 123627374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).