6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid

C11H12N3O3+ — CID 140590834

IUPAC6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)ccc1-[n+]1c[nH]c(C)c1
InChIInChI=1S/C11H11N3O3/c1-7-5-14(6-12-7)9-4-3-8(11(15)16)13-10(9)17-2/h3-6H,1-2H3,(H,15,16)/p+1
InChIKeyKOFJLGIEQMFPHW-UHFFFAOYSA-O
MW234.24 g/mol
LogP0.70
Rot. Bonds3

About 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid

6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid (PubChem CID 140590834) has the molecular formula C11H12N3O3+ and a molecular weight of 234.24 g/mol. Its IUPAC name is 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid
PubChem CID140590834
Molecular FormulaC11H12N3O3+
Molecular Weight234.24 g/mol
Exact Mass234.09
IUPAC Name6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)ccc1-[n+]1c[nH]c(C)c1
InChIInChI=1S/C11H11N3O3/c1-7-5-14(6-12-7)9-4-3-8(11(15)16)13-10(9)17-2/h3-6H,1-2H3,(H,15,16)/p+1
InChIKeyKOFJLGIEQMFPHW-UHFFFAOYSA-O
XLogP0.70
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 50.70
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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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid?
The IUPAC name of 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid (CID 140590834) is 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid is COc1nc(C(=O)O)ccc1-[n+]1c[nH]c(C)c1.
What is the InChIKey of 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid?
The InChIKey is KOFJLGIEQMFPHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11N3O3/c1-7-5-14(6-12-7)9-4-3-8(11(15)16)13-10(9)17-2/h3-6H,1-2H3,(H,15,16)/p+1.
What are the key properties of 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid?
6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid has a molecular weight of 234.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-(5-methyl-1H-imidazol-3-ium-3-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 140590834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).