4-isocyano-1-methylbenzimidazole

C9H7N3 — CID 171459583

IUPAC4-isocyano-1-methylbenzimidazole
SMILES[C-]#[N+]c1cccc2c1ncn2C
InChIInChI=1S/C9H7N3/c1-10-7-4-3-5-8-9(7)11-6-12(8)2/h3-6H,2H3
InChIKeyGRDDJGJTVWUWHF-UHFFFAOYSA-N
MW157.18 g/mol
LogP2.12
Rot. Bonds

About 4-isocyano-1-methylbenzimidazole

4-isocyano-1-methylbenzimidazole (PubChem CID 171459583) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is 4-isocyano-1-methylbenzimidazole.

Molecular Properties

Compound Name4-isocyano-1-methylbenzimidazole
PubChem CID171459583
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Name4-isocyano-1-methylbenzimidazole
SMILES[C-]#[N+]c1cccc2c1ncn2C
InChIInChI=1S/C9H7N3/c1-10-7-4-3-5-8-9(7)11-6-12(8)2/h3-6H,2H3
InChIKeyGRDDJGJTVWUWHF-UHFFFAOYSA-N
XLogP2.12
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.18
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-isocyano-1-methylbenzimidazole 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 4-isocyano-1-methylbenzimidazole?
The IUPAC name of 4-isocyano-1-methylbenzimidazole (CID 171459583) is 4-isocyano-1-methylbenzimidazole.
What is the SMILES notation for 4-isocyano-1-methylbenzimidazole?
The canonical SMILES for 4-isocyano-1-methylbenzimidazole is [C-]#[N+]c1cccc2c1ncn2C.
What is the InChIKey of 4-isocyano-1-methylbenzimidazole?
The InChIKey is GRDDJGJTVWUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c1-10-7-4-3-5-8-9(7)11-6-12(8)2/h3-6H,2H3.
What are the key properties of 4-isocyano-1-methylbenzimidazole?
4-isocyano-1-methylbenzimidazole has a molecular weight of 157.18 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1-methylbenzimidazole is sourced from PubChem (CID 171459583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).