2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

C12H9N3O3 — CID 163204245

IUPAC2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cccc(C#N)c2)n(O)c1C(=O)O
InChIInChI=1S/C12H9N3O3/c1-7-10(12(16)17)15(18)11(14-7)9-4-2-3-8(5-9)6-13/h2-5,18H,1H3,(H,16,17)
InChIKeyVLPZNKXUHDHYEV-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.67
Rot. Bonds2

About 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 163204245) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID163204245
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cccc(C#N)c2)n(O)c1C(=O)O
InChIInChI=1S/C12H9N3O3/c1-7-10(12(16)17)15(18)11(14-7)9-4-2-3-8(5-9)6-13/h2-5,18H,1H3,(H,16,17)
InChIKeyVLPZNKXUHDHYEV-UHFFFAOYSA-N
XLogP1.67
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 163204245) is 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is Cc1nc(-c2cccc(C#N)c2)n(O)c1C(=O)O.
What is the InChIKey of 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is VLPZNKXUHDHYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-7-10(12(16)17)15(18)11(14-7)9-4-2-3-8(5-9)6-13/h2-5,18H,1H3,(H,16,17).
What are the key properties of 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 163204245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).