4-bromo-2-phenylbutanenitrile

C10H10BrN — CID 21424265

IUPAC4-bromo-2-phenylbutanenitrile
SMILESN#CC(CCBr)c1ccccc1
InChIInChI=1S/C10H10BrN/c11-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6-7H2
InChIKeyBMWUCWAQZKTGID-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.08
Rot. Bonds3

About 4-bromo-2-phenylbutanenitrile

4-bromo-2-phenylbutanenitrile (PubChem CID 21424265) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 4-bromo-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-bromo-2-phenylbutanenitrile
PubChem CID21424265
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name4-bromo-2-phenylbutanenitrile
SMILESN#CC(CCBr)c1ccccc1
InChIInChI=1S/C10H10BrN/c11-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6-7H2
InChIKeyBMWUCWAQZKTGID-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-phenylbutanenitrile
CID 91343198
3-hydroxy-2-phenylpropanenitrile
CID 11008065
2-phenylpent-4-ynenitrile
CID 121216433
4-cyano-4-phenylbutane-1-sulfonate
CID 131716210
chloro 4-cyano-4-phenylbutanoate
CID 174411530
4-(1-cyano-3-phenylpropyl)benzonitrile
CID 82137801
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
2-(4-diphenylphosphanylphenyl)pentanenitrile
CID 19796771
3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-phenylbutanenitrile?
The IUPAC name of 4-bromo-2-phenylbutanenitrile (CID 21424265) is 4-bromo-2-phenylbutanenitrile.
What is the SMILES notation for 4-bromo-2-phenylbutanenitrile?
The canonical SMILES for 4-bromo-2-phenylbutanenitrile is N#CC(CCBr)c1ccccc1.
What is the InChIKey of 4-bromo-2-phenylbutanenitrile?
The InChIKey is BMWUCWAQZKTGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c11-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6-7H2.
What are the key properties of 4-bromo-2-phenylbutanenitrile?
4-bromo-2-phenylbutanenitrile has a molecular weight of 224.10 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-phenylbutanenitrile is sourced from PubChem (CID 21424265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).