2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile

C11H8ClN3O — CID 603560

IUPAC2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1C(=O)CCl
InChIInChI=1S/C11H8ClN3O/c12-7-11(16)15-9-4-2-1-3-8(9)14-10(15)5-6-13/h1-4H,5,7H2
InChIKeyNPPUFLYGBGVAJT-UHFFFAOYSA-N
MW233.66 g/mol
LogP1.98
Rot. Bonds2

About 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile

2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile (PubChem CID 603560) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile
PubChem CID603560
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1C(=O)CCl
InChIInChI=1S/C11H8ClN3O/c12-7-11(16)15-9-4-2-1-3-8(9)14-10(15)5-6-13/h1-4H,5,7H2
InChIKeyNPPUFLYGBGVAJT-UHFFFAOYSA-N
XLogP1.98
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile
CID 593758
1-(2-acetylbenzimidazol-1-yl)-2-chloroethanone
CID 19256617
2-[1-(2-oxo-2-piperazin-1-ylethyl)benzimidazol-2-yl]acetonitrile
CID 63640507
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-[2-(cyanomethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 63638092
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638416
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
2-[1-(2-hydroxycyclopentyl)benzimidazol-2-yl]acetonitrile
CID 63638253
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 139624260

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile (CID 603560) is 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1C(=O)CCl.
What is the InChIKey of 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile?
The InChIKey is NPPUFLYGBGVAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c12-7-11(16)15-9-4-2-1-3-8(9)14-10(15)5-6-13/h1-4H,5,7H2.
What are the key properties of 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile?
2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile has a molecular weight of 233.66 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 603560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).