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

C13H14BrN3 — CID 63638973

IUPAC2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1CCCCBr
InChIInChI=1S/C13H14BrN3/c14-8-3-4-10-17-12-6-2-1-5-11(12)16-13(17)7-9-15/h1-2,5-6H,3-4,7-8,10H2
InChIKeyLREDGQBBWVURPH-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.28
Rot. Bonds5

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

2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile (PubChem CID 63638973) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
PubChem CID63638973
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1CCCCBr
InChIInChI=1S/C13H14BrN3/c14-8-3-4-10-17-12-6-2-1-5-11(12)16-13(17)7-9-15/h1-2,5-6H,3-4,7-8,10H2
InChIKeyLREDGQBBWVURPH-UHFFFAOYSA-N
XLogP3.28
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(cyanomethyl)benzimidazol-1-yl]-2,2-dimethylpentanenitrile
CID 65254930
2-[1-(4-bromobutanoyl)benzimidazol-2-yl]acetonitrile
CID 593758
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
2-[1-[2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]acetonitrile
CID 63640682
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638416
2-[1-[2-(4-aminopyrazol-1-yl)ethyl]benzimidazol-2-yl]acetonitrile
CID 63641020
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 63639478
2-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 55246838
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile (CID 63638973) is 2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1CCCCBr.
What is the InChIKey of 2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile?
The InChIKey is LREDGQBBWVURPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-8-3-4-10-17-12-6-2-1-5-11(12)16-13(17)7-9-15/h1-2,5-6H,3-4,7-8,10H2.
What are the key properties of 2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile?
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile has a molecular weight of 292.18 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 63638973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).