2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid

C12H9N3O2 — CID 52945672

IUPAC2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2cccc(C#N)c2)nc1C(=O)O
InChIInChI=1S/C12H9N3O2/c1-7-10(12(16)17)15-11(14-7)9-4-2-3-8(5-9)6-13/h2-5H,1H3,(H,14,15)(H,16,17)
InChIKeyFROPTPDYAOFRDB-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.96
Rot. Bonds2

About 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid

2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 52945672) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID52945672
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c(-c2cccc(C#N)c2)nc1C(=O)O
InChIInChI=1S/C12H9N3O2/c1-7-10(12(16)17)15-11(14-7)9-4-2-3-8(5-9)6-13/h2-5H,1H3,(H,14,15)(H,16,17)
InChIKeyFROPTPDYAOFRDB-UHFFFAOYSA-N
XLogP1.96
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid (CID 52945672) is 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid is Cc1[nH]c(-c2cccc(C#N)c2)nc1C(=O)O.
What is the InChIKey of 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is FROPTPDYAOFRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-7-10(12(16)17)15-11(14-7)9-4-2-3-8(5-9)6-13/h2-5H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid?
2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 52945672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).