1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid

C12H9N3O2 — CID 91437687

IUPAC1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid
SMILESN#Cc1ccc(Cn2ccnc2C(=O)O)cc1
InChIInChI=1S/C12H9N3O2/c13-7-9-1-3-10(4-2-9)8-15-6-5-14-11(15)12(16)17/h1-6H,8H2,(H,16,17)
InChIKeyVNCFILBKRNHAAT-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.50
Rot. Bonds3

About 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid

1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid (PubChem CID 91437687) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid
PubChem CID91437687
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid
SMILESN#Cc1ccc(Cn2ccnc2C(=O)O)cc1
InChIInChI=1S/C12H9N3O2/c13-7-9-1-3-10(4-2-9)8-15-6-5-14-11(15)12(16)17/h1-6H,8H2,(H,16,17)
InChIKeyVNCFILBKRNHAAT-UHFFFAOYSA-N
XLogP1.50
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82561564
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1-[2-(4-chlorophenyl)ethyl]imidazole-2-carboxylic acid
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4-[[2-[(4-chlorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
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4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
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1-[(4-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756069
1-[(4-cyanophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 82589444
4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561532
4-[[2-(1-adamantyl)imidazol-1-yl]methyl]benzonitrile
CID 82561667
4-[[2-(4-bromophenoxy)imidazol-1-yl]methyl]benzonitrile
CID 54020361
4-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid (CID 91437687) is 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid is N#Cc1ccc(Cn2ccnc2C(=O)O)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid?
The InChIKey is VNCFILBKRNHAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-7-9-1-3-10(4-2-9)8-15-6-5-14-11(15)12(16)17/h1-6H,8H2,(H,16,17).
What are the key properties of 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid?
1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 91437687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).