1-methylbenzimidazole-4-carbaldehyde

C9H8N2O — CID 55265297

IUPAC1-methylbenzimidazole-4-carbaldehyde
SMILESCn1cnc2c(C=O)cccc21
InChIInChI=1S/C9H8N2O/c1-11-6-10-9-7(5-12)3-2-4-8(9)11/h2-6H,1H3
InChIKeyWYODQVTZJOWTCO-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.39
Rot. Bonds1

About 1-methylbenzimidazole-4-carbaldehyde

1-methylbenzimidazole-4-carbaldehyde (PubChem CID 55265297) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 1-methylbenzimidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methylbenzimidazole-4-carbaldehyde
PubChem CID55265297
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name1-methylbenzimidazole-4-carbaldehyde
SMILESCn1cnc2c(C=O)cccc21
InChIInChI=1S/C9H8N2O/c1-11-6-10-9-7(5-12)3-2-4-8(9)11/h2-6H,1H3
InChIKeyWYODQVTZJOWTCO-UHFFFAOYSA-N
XLogP1.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-methylbenzimidazole-4-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylbenzimidazole-4-carbaldehyde?
The IUPAC name of 1-methylbenzimidazole-4-carbaldehyde (CID 55265297) is 1-methylbenzimidazole-4-carbaldehyde.
What is the SMILES notation for 1-methylbenzimidazole-4-carbaldehyde?
The canonical SMILES for 1-methylbenzimidazole-4-carbaldehyde is Cn1cnc2c(C=O)cccc21.
What is the InChIKey of 1-methylbenzimidazole-4-carbaldehyde?
The InChIKey is WYODQVTZJOWTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-11-6-10-9-7(5-12)3-2-4-8(9)11/h2-6H,1H3.
What are the key properties of 1-methylbenzimidazole-4-carbaldehyde?
1-methylbenzimidazole-4-carbaldehyde has a molecular weight of 160.18 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzimidazole-4-carbaldehyde is sourced from PubChem (CID 55265297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).