1H-benzimidazol-1-ium chloride

C7H7ClN2 — CID 42917110

IUPAC1H-benzimidazol-1-ium chloride
SMILESC1=Nc2ccccc2[NH2+]1.[Cl-]
InChIInChI=1S/C7H6N2.ClH/c1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);1H
InChIKeyFARSPAVQUKTXLF-UHFFFAOYSA-N
MW154.60 g/mol
LogP-2.44
Rot. Bonds

About 1H-benzimidazol-1-ium chloride

1H-benzimidazol-1-ium chloride (PubChem CID 42917110) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 1H-benzimidazol-1-ium chloride.

Molecular Properties

Compound Name1H-benzimidazol-1-ium chloride
PubChem CID42917110
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name1H-benzimidazol-1-ium chloride
SMILESC1=Nc2ccccc2[NH2+]1.[Cl-]
InChIInChI=1S/C7H6N2.ClH/c1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);1H
InChIKeyFARSPAVQUKTXLF-UHFFFAOYSA-N
XLogP-2.44
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1H-benzimidazol-1-ium chloride 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 1H-benzimidazol-1-ium chloride?
The IUPAC name of 1H-benzimidazol-1-ium chloride (CID 42917110) is 1H-benzimidazol-1-ium chloride.
What is the SMILES notation for 1H-benzimidazol-1-ium chloride?
The canonical SMILES for 1H-benzimidazol-1-ium chloride is C1=Nc2ccccc2[NH2+]1.[Cl-].
What is the InChIKey of 1H-benzimidazol-1-ium chloride?
The InChIKey is FARSPAVQUKTXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.ClH/c1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);1H.
What are the key properties of 1H-benzimidazol-1-ium chloride?
1H-benzimidazol-1-ium chloride has a molecular weight of 154.60 g/mol, XLogP of -2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-1-ium chloride is sourced from PubChem (CID 42917110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).