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

C9H10Cl2N2 — CID 11241401

IUPAC2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
SMILESCn1c(Cl)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C9H10ClN2.ClH/c1-11-7-5-3-4-6-8(7)12(2)9(11)10;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyJNUTUYIONKSVDZ-UHFFFAOYSA-M
MW217.10 g/mol
LogP-1.34
Rot. Bonds

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

2-chloro-1,3-dimethylbenzimidazol-3-ium chloride (PubChem CID 11241401) has the molecular formula C9H10Cl2N2 and a molecular weight of 217.10 g/mol. Its IUPAC name is 2-chloro-1,3-dimethylbenzimidazol-3-ium chloride.

Molecular Properties

Compound Name2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
PubChem CID11241401
Molecular FormulaC9H10Cl2N2
Molecular Weight217.10 g/mol
Exact Mass216.02
IUPAC Name2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
SMILESCn1c(Cl)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C9H10ClN2.ClH/c1-11-7-5-3-4-6-8(7)12(2)9(11)10;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyJNUTUYIONKSVDZ-UHFFFAOYSA-M
XLogP-1.34
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.10
LogP ≤ 5-1.34
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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Related Compounds

1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
(NE)-N-[(1,3-dimethylbenzimidazol-3-ium-2-yl)methylidene]hydroxylamine chloride
CID 135568364
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540
2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium
CID 755174
1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
CID 102032328
1,3-dimethyl-2-(3-methylthiophen-2-yl)benzimidazol-3-ium iodide
CID 10666827
1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
CID 155764044
5-amino-4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2,2-dimethylpyrrol-3-ol chloride
CID 137178581
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
CID 166643193
2-[(E)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzimidazole
CID 14496513

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dimethylbenzimidazol-3-ium chloride?
The IUPAC name of 2-chloro-1,3-dimethylbenzimidazol-3-ium chloride (CID 11241401) is 2-chloro-1,3-dimethylbenzimidazol-3-ium chloride.
What is the SMILES notation for 2-chloro-1,3-dimethylbenzimidazol-3-ium chloride?
The canonical SMILES for 2-chloro-1,3-dimethylbenzimidazol-3-ium chloride is Cn1c(Cl)[n+](C)c2ccccc21.[Cl-].
What is the InChIKey of 2-chloro-1,3-dimethylbenzimidazol-3-ium chloride?
The InChIKey is JNUTUYIONKSVDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10ClN2.ClH/c1-11-7-5-3-4-6-8(7)12(2)9(11)10;/h3-6H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-chloro-1,3-dimethylbenzimidazol-3-ium chloride?
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride has a molecular weight of 217.10 g/mol, XLogP of -1.34, 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 chloride is sourced from PubChem (CID 11241401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).