5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid

C14H13N2O4+ — CID 19431051

IUPAC5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid
SMILESCc1cc[n+](Cc2cnc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H12N2O4/c1-9-2-4-16(5-3-9)8-10-6-11(13(17)18)12(14(19)20)15-7-10/h2-7H,8H2,1H3,(H-,17,18,19,20)/p+1
InChIKeyKZALEYSJWAOPEP-UHFFFAOYSA-O
MW273.27 g/mol
LogP1.12
Rot. Bonds4

About 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid

5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid (PubChem CID 19431051) has the molecular formula C14H13N2O4+ and a molecular weight of 273.27 g/mol. Its IUPAC name is 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid
PubChem CID19431051
Molecular FormulaC14H13N2O4+
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid
SMILESCc1cc[n+](Cc2cnc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C14H12N2O4/c1-9-2-4-16(5-3-9)8-10-6-11(13(17)18)12(14(19)20)15-7-10/h2-7H,8H2,1H3,(H-,17,18,19,20)/p+1
InChIKeyKZALEYSJWAOPEP-UHFFFAOYSA-O
XLogP1.12
TPSA91.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Quinolinic Acid
CID 1066
Fusaric Acid
CID 3442
2,5-Pyridinedicarboxylic acid
CID 7493
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
5-Ethylquinolinic acid
CID 113606
2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736289
(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
Npc323084
CID 5460301
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
3-Carboxy-1-(1-phenyl-vinyl)-pyridinium
CID 15446350

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid?
The IUPAC name of 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid (CID 19431051) is 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid.
What is the SMILES notation for 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid?
The canonical SMILES for 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid is Cc1cc[n+](Cc2cnc(C(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid?
The InChIKey is KZALEYSJWAOPEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N2O4/c1-9-2-4-16(5-3-9)8-10-6-11(13(17)18)12(14(19)20)15-7-10/h2-7H,8H2,1H3,(H-,17,18,19,20)/p+1.
What are the key properties of 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid?
5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid has a molecular weight of 273.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpyridin-1-ium-1-yl)methyl]pyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 19431051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).