2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride

C11H9ClN4 — CID 44784610

IUPAC2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride
SMILESN#CCn1c[n+](CC#N)c2ccccc21.[Cl-]
InChIInChI=1S/C11H9N4.ClH/c12-5-7-14-9-15(8-6-13)11-4-2-1-3-10(11)14;/h1-4,9H,7-8H2;1H/q+1;/p-1
InChIKeyYDFQEWOCXKTOGX-UHFFFAOYSA-M
MW232.67 g/mol
LogP-2.02
Rot. Bonds2

About 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride

2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride (PubChem CID 44784610) has the molecular formula C11H9ClN4 and a molecular weight of 232.67 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride.

Molecular Properties

Compound Name2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride
PubChem CID44784610
Molecular FormulaC11H9ClN4
Molecular Weight232.67 g/mol
Exact Mass232.05
IUPAC Name2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride
SMILESN#CCn1c[n+](CC#N)c2ccccc21.[Cl-]
InChIInChI=1S/C11H9N4.ClH/c12-5-7-14-9-15(8-6-13)11-4-2-1-3-10(11)14;/h1-4,9H,7-8H2;1H/q+1;/p-1
InChIKeyYDFQEWOCXKTOGX-UHFFFAOYSA-M
XLogP-2.02
TPSA56.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide
CID 11109157
4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile
CID 139241002
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide
CID 139240998
trimethyl-[3-(3-prop-2-ynylbenzimidazol-1-ium-1-yl)propyl]silane
CID 11142681
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
CID 11693606
1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium
CID 139070007
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride
CID 169493122
2-(3-ethylbenzimidazol-1-ium-1-yl)acetamide
CID 102113083
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride?
The IUPAC name of 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride (CID 44784610) is 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride.
What is the SMILES notation for 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride?
The canonical SMILES for 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride is N#CCn1c[n+](CC#N)c2ccccc21.[Cl-].
What is the InChIKey of 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride?
The InChIKey is YDFQEWOCXKTOGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9N4.ClH/c12-5-7-14-9-15(8-6-13)11-4-2-1-3-10(11)14;/h1-4,9H,7-8H2;1H/q+1;/p-1.
What are the key properties of 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride?
2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride has a molecular weight of 232.67 g/mol, XLogP of -2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride is sourced from PubChem (CID 44784610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).