1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid

C13H12N4O2 — CID 115543615

IUPAC1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCn1ccnc1Cn1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H12N4O2/c1-16-6-5-14-11(16)7-17-8-15-12-9(13(18)19)3-2-4-10(12)17/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyRBKDXXHCHXBFKC-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.52
Rot. Bonds3

About 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid

1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115543615) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115543615
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCn1ccnc1Cn1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H12N4O2/c1-16-6-5-14-11(16)7-17-8-15-12-9(13(18)19)3-2-4-10(12)17/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyRBKDXXHCHXBFKC-UHFFFAOYSA-N
XLogP1.52
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543397
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543314
1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
CID 114162760
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 113332237
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191
1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114137775
1-(5-hydroxy-2,2-dimethylpentyl)benzimidazole-4-carboxylic acid
CID 106149250
1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid
CID 83019459
1-[2-[2-methoxyethyl(methyl)amino]ethyl]benzimidazole-4-carboxylic acid
CID 115543563

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid (CID 115543615) is 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid is Cn1ccnc1Cn1cnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is RBKDXXHCHXBFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-16-6-5-14-11(16)7-17-8-15-12-9(13(18)19)3-2-4-10(12)17/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid?
1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 256.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).