1-methyl-2H-benzimidazol-1-ium

C8H9N2+ — CID 71406810

IUPAC1-methyl-2H-benzimidazol-1-ium
SMILESC[N+]1=c2ccccc2=NC1
InChIInChI=1S/C8H9N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3/q+1
InChIKeyULZCNKSCWHBYDT-UHFFFAOYSA-N
MW133.17 g/mol
LogP-0.60
Rot. Bonds

About 1-methyl-2H-benzimidazol-1-ium

1-methyl-2H-benzimidazol-1-ium (PubChem CID 71406810) has the molecular formula C8H9N2+ and a molecular weight of 133.17 g/mol. Its IUPAC name is 1-methyl-2H-benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2H-benzimidazol-1-ium
PubChem CID71406810
Molecular FormulaC8H9N2+
Molecular Weight133.17 g/mol
Exact Mass133.08
IUPAC Name1-methyl-2H-benzimidazol-1-ium
SMILESC[N+]1=c2ccccc2=NC1
InChIInChI=1S/C8H9N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3/q+1
InChIKeyULZCNKSCWHBYDT-UHFFFAOYSA-N
XLogP-0.60
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2H-benzimidazol-1-ium?
The IUPAC name of 1-methyl-2H-benzimidazol-1-ium (CID 71406810) is 1-methyl-2H-benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2H-benzimidazol-1-ium?
The canonical SMILES for 1-methyl-2H-benzimidazol-1-ium is C[N+]1=c2ccccc2=NC1.
What is the InChIKey of 1-methyl-2H-benzimidazol-1-ium?
The InChIKey is ULZCNKSCWHBYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3/q+1.
What are the key properties of 1-methyl-2H-benzimidazol-1-ium?
1-methyl-2H-benzimidazol-1-ium has a molecular weight of 133.17 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2H-benzimidazol-1-ium is sourced from PubChem (CID 71406810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).