3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid

C13H11N3O2 — CID 65173055

IUPAC3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1cccc(C#N)c1
InChIInChI=1S/C13H11N3O2/c1-9-15-7-12(13(17)18)16(9)8-11-4-2-3-10(5-11)6-14/h2-5,7H,8H2,1H3,(H,17,18)
InChIKeyJVUKKJMPFWRWAQ-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.81
Rot. Bonds3

About 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid

3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid (PubChem CID 65173055) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
PubChem CID65173055
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1cccc(C#N)c1
InChIInChI=1S/C13H11N3O2/c1-9-15-7-12(13(17)18)16(9)8-11-4-2-3-10(5-11)6-14/h2-5,7H,8H2,1H3,(H,17,18)
InChIKeyJVUKKJMPFWRWAQ-UHFFFAOYSA-N
XLogP1.81
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 105404263
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 62314775
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65339391
methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 102668736
ethyl 1-[(3-cyanophenyl)methyl]-4-hydroxyindole-2-carboxylate
CID 54202309
1-[(3-cyanophenyl)methyl]-8-fluoro-2-oxoquinoline-6-carboxylic acid
CID 94947489
N-benzyl-7-[(3-cyanophenyl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
CID 134806201
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid
CID 65173008
1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 11832625
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid (CID 65173055) is 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The InChIKey is JVUKKJMPFWRWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-9-15-7-12(13(17)18)16(9)8-11-4-2-3-10(5-11)6-14/h2-5,7H,8H2,1H3,(H,17,18).
What are the key properties of 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid?
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 65173055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).