4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid

C12H12N3O4+ — CID 122367261

IUPAC4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid
SMILESC[n+]1ccn(Cc2cc(C(=O)O)nc(C(=O)O)c2)c1
InChIInChI=1S/C12H11N3O4/c1-14-2-3-15(7-14)6-8-4-9(11(16)17)13-10(5-8)12(18)19/h2-5,7H,6H2,1H3,(H-,16,17,18,19)/p+1
InChIKeyJTTZQMIBOAJVSB-UHFFFAOYSA-O
MW262.25 g/mol
LogP0.15
Rot. Bonds4

About 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid

4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid (PubChem CID 122367261) has the molecular formula C12H12N3O4+ and a molecular weight of 262.25 g/mol. Its IUPAC name is 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid
PubChem CID122367261
Molecular FormulaC12H12N3O4+
Molecular Weight262.25 g/mol
Exact Mass262.08
IUPAC Name4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid
SMILESC[n+]1ccn(Cc2cc(C(=O)O)nc(C(=O)O)c2)c1
InChIInChI=1S/C12H11N3O4/c1-14-2-3-15(7-14)6-8-4-9(11(16)17)13-10(5-8)12(18)19/h2-5,7H,6H2,1H3,(H-,16,17,18,19)/p+1
InChIKeyJTTZQMIBOAJVSB-UHFFFAOYSA-O
XLogP0.15
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid (CID 122367261) is 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid is C[n+]1ccn(Cc2cc(C(=O)O)nc(C(=O)O)c2)c1.
What is the InChIKey of 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid?
The InChIKey is JTTZQMIBOAJVSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N3O4/c1-14-2-3-15(7-14)6-8-4-9(11(16)17)13-10(5-8)12(18)19/h2-5,7H,6H2,1H3,(H-,16,17,18,19)/p+1.
What are the key properties of 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid?
4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid has a molecular weight of 262.25 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 122367261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).