2-bromo-2-phenylacetonitrile;ethanol

C10H12BrNO — CID 174663547

IUPAC2-bromo-2-phenylacetonitrile;ethanol
SMILESCCO.N#CC(Br)c1ccccc1
InChIInChI=1S/C8H6BrN.C2H6O/c9-8(6-10)7-4-2-1-3-5-7;1-2-3/h1-5,8H;3H,2H2,1H3
InChIKeyVFTATQKJJRMPJJ-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.64
Rot. Bonds1

About 2-bromo-2-phenylacetonitrile;ethanol

2-bromo-2-phenylacetonitrile;ethanol (PubChem CID 174663547) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 2-bromo-2-phenylacetonitrile;ethanol.

Molecular Properties

Compound Name2-bromo-2-phenylacetonitrile;ethanol
PubChem CID174663547
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name2-bromo-2-phenylacetonitrile;ethanol
SMILESCCO.N#CC(Br)c1ccccc1
InChIInChI=1S/C8H6BrN.C2H6O/c9-8(6-10)7-4-2-1-3-5-7;1-2-3/h1-5,8H;3H,2H2,1H3
InChIKeyVFTATQKJJRMPJJ-UHFFFAOYSA-N
XLogP2.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
2-bromo-2-(4-ethylphenyl)acetonitrile
CID 83086096
1-bromohex-2-ynylbenzene
CID 164887667
3-hydroxy-2-phenylpropanenitrile
CID 11008065
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
ethane;2-phenylbutanenitrile
CID 91343198
1-bromoprop-2-ynylbenzene
CID 14359223
2-phenyl-2-triethylgermylacetonitrile
CID 12663715
2,5-dimethyl-4-phenylhexanenitrile
CID 153467297
ethanol;2-phenylacetonitrile
CID 70378956
3-bromo-2,3-diphenylpropanenitrile
CID 14451941
2-cyano-N-[(1S)-2-hydroxy-1-phenylethyl]pentanamide
CID 107863374

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-phenylacetonitrile;ethanol?
The IUPAC name of 2-bromo-2-phenylacetonitrile;ethanol (CID 174663547) is 2-bromo-2-phenylacetonitrile;ethanol.
What is the SMILES notation for 2-bromo-2-phenylacetonitrile;ethanol?
The canonical SMILES for 2-bromo-2-phenylacetonitrile;ethanol is CCO.N#CC(Br)c1ccccc1.
What is the InChIKey of 2-bromo-2-phenylacetonitrile;ethanol?
The InChIKey is VFTATQKJJRMPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN.C2H6O/c9-8(6-10)7-4-2-1-3-5-7;1-2-3/h1-5,8H;3H,2H2,1H3.
What are the key properties of 2-bromo-2-phenylacetonitrile;ethanol?
2-bromo-2-phenylacetonitrile;ethanol has a molecular weight of 242.12 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-phenylacetonitrile;ethanol is sourced from PubChem (CID 174663547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).