2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

C15H15N3O4 — CID 71539041

IUPAC2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C15H15N3O4/c1-3-6-22-12-5-4-10(7-11(12)8-16)14-17-9(2)13(15(19)20)18(14)21/h4-5,7,21H,3,6H2,1-2H3,(H,19,20)
InChIKeyBICRHTCNBYZSRL-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.45
Rot. Bonds5

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

2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 71539041) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID71539041
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C15H15N3O4/c1-3-6-22-12-5-4-10(7-11(12)8-16)14-17-9(2)13(15(19)20)18(14)21/h4-5,7,21H,3,6H2,1-2H3,(H,19,20)
InChIKeyBICRHTCNBYZSRL-UHFFFAOYSA-N
XLogP2.45
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 71539041) is 2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is CCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is BICRHTCNBYZSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-6-22-12-5-4-10(7-11(12)8-16)14-17-9(2)13(15(19)20)18(14)21/h4-5,7,21H,3,6H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-propoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 71539041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).