2-chloro-1,3-dimethylbenzimidazol-3-ium

C9H10ClN2+ — CID 11241402

IUPAC2-chloro-1,3-dimethylbenzimidazol-3-ium
SMILESCn1c(Cl)[n+](C)c2ccccc21
InChIInChI=1S/C9H10ClN2/c1-11-7-5-3-4-6-8(7)12(2)9(11)10/h3-6H,1-2H3/q+1
InChIKeyXIIAPXDGRPUIII-UHFFFAOYSA-N
MW181.65 g/mol
LogP1.66
Rot. Bonds

About 2-chloro-1,3-dimethylbenzimidazol-3-ium

2-chloro-1,3-dimethylbenzimidazol-3-ium (PubChem CID 11241402) has the molecular formula C9H10ClN2+ and a molecular weight of 181.65 g/mol. Its IUPAC name is 2-chloro-1,3-dimethylbenzimidazol-3-ium.

Molecular Properties

Compound Name2-chloro-1,3-dimethylbenzimidazol-3-ium
PubChem CID11241402
Molecular FormulaC9H10ClN2+
Molecular Weight181.65 g/mol
Exact Mass181.05
IUPAC Name2-chloro-1,3-dimethylbenzimidazol-3-ium
SMILESCn1c(Cl)[n+](C)c2ccccc21
InChIInChI=1S/C9H10ClN2/c1-11-7-5-3-4-6-8(7)12(2)9(11)10/h3-6H,1-2H3/q+1
InChIKeyXIIAPXDGRPUIII-UHFFFAOYSA-N
XLogP1.66
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.65
LogP ≤ 51.66
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 2-chloro-1,3-dimethylbenzimidazol-3-ium?
The IUPAC name of 2-chloro-1,3-dimethylbenzimidazol-3-ium (CID 11241402) is 2-chloro-1,3-dimethylbenzimidazol-3-ium.
What is the SMILES notation for 2-chloro-1,3-dimethylbenzimidazol-3-ium?
The canonical SMILES for 2-chloro-1,3-dimethylbenzimidazol-3-ium is Cn1c(Cl)[n+](C)c2ccccc21.
What is the InChIKey of 2-chloro-1,3-dimethylbenzimidazol-3-ium?
The InChIKey is XIIAPXDGRPUIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN2/c1-11-7-5-3-4-6-8(7)12(2)9(11)10/h3-6H,1-2H3/q+1.
What are the key properties of 2-chloro-1,3-dimethylbenzimidazol-3-ium?
2-chloro-1,3-dimethylbenzimidazol-3-ium has a molecular weight of 181.65 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 11241402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).