2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile

C14H16BrN3 — CID 64995436

IUPAC2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
SMILESCC(C)(CBr)Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C14H16BrN3/c1-14(2,9-15)10-18-12-6-4-3-5-11(12)17-13(18)7-8-16/h3-6H,7,9-10H2,1-2H3
InChIKeyYPDWZENGTUDKPH-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.52
Rot. Bonds4

About 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile

2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile (PubChem CID 64995436) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
PubChem CID64995436
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
SMILESCC(C)(CBr)Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C14H16BrN3/c1-14(2,9-15)10-18-12-6-4-3-5-11(12)17-13(18)7-8-16/h3-6H,7,9-10H2,1-2H3
InChIKeyYPDWZENGTUDKPH-UHFFFAOYSA-N
XLogP3.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(ethylamino)-2-methylpropanenitrile
CID 63639152
1-(3-bromo-2,2-dimethylpropyl)-2-methylbenzimidazole
CID 64994591
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
5-[2-(cyanomethyl)benzimidazol-1-yl]-2,2-dimethylpentanenitrile
CID 65254930
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-[1-[2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]acetonitrile
CID 63640682
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638416
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 63639478
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
CID 63641541
2-[1-[(3-amino-5-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 103350130

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile (CID 64995436) is 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile is CC(C)(CBr)Cn1c(CC#N)nc2ccccc21.
What is the InChIKey of 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile?
The InChIKey is YPDWZENGTUDKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-14(2,9-15)10-18-12-6-4-3-5-11(12)17-13(18)7-8-16/h3-6H,7,9-10H2,1-2H3.
What are the key properties of 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile?
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile has a molecular weight of 306.21 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 64995436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).