2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile

C13H12BrN3O — CID 593758

IUPAC2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1C(=O)CCCBr
InChIInChI=1S/C13H12BrN3O/c14-8-3-6-13(18)17-11-5-2-1-4-10(11)16-12(17)7-9-15/h1-2,4-5H,3,6-8H2
InChIKeyQYEIOGTWQKQQOB-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.92
Rot. Bonds4

About 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile

2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile (PubChem CID 593758) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile
PubChem CID593758
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1C(=O)CCCBr
InChIInChI=1S/C13H12BrN3O/c14-8-3-6-13(18)17-11-5-2-1-4-10(11)16-12(17)7-9-15/h1-2,4-5H,3,6-8H2
InChIKeyQYEIOGTWQKQQOB-UHFFFAOYSA-N
XLogP2.92
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.92
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-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile
CID 603560
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
2-[1-(2-oxo-2-piperazin-1-ylethyl)benzimidazol-2-yl]acetonitrile
CID 63640507
5-(2-benzylbenzimidazol-1-yl)-5-oxopentanoate
CID 6955238
2-[1-(2-hydroxycyclopentyl)benzimidazol-2-yl]acetonitrile
CID 63638253
2-[1-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzimidazol-2-yl]acetonitrile
CID 174698682
5-bromo-1-carbazol-9-ylpentan-1-one
CID 122483241
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
2-(1-cyclohexylbenzimidazol-2-yl)acetonitrile
CID 63638067
2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 63639478
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile (CID 593758) is 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1C(=O)CCCBr.
What is the InChIKey of 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile?
The InChIKey is QYEIOGTWQKQQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-8-3-6-13(18)17-11-5-2-1-4-10(11)16-12(17)7-9-15/h1-2,4-5H,3,6-8H2.
What are the key properties of 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile?
2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile has a molecular weight of 306.16 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 593758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).