3-bromo-2,3-diphenylpropanenitrile

C15H12BrN — CID 14451941

IUPAC3-bromo-2,3-diphenylpropanenitrile
SMILESN#CC(c1ccccc1)C(Br)c1ccccc1
InChIInChI=1S/C15H12BrN/c16-15(13-9-5-2-6-10-13)14(11-17)12-7-3-1-4-8-12/h1-10,14-15H
InChIKeyPPWOMNPZYRQTKZ-UHFFFAOYSA-N
MW286.17 g/mol
LogP4.43
Rot. Bonds3

About 3-bromo-2,3-diphenylpropanenitrile

3-bromo-2,3-diphenylpropanenitrile (PubChem CID 14451941) has the molecular formula C15H12BrN and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-bromo-2,3-diphenylpropanenitrile.

Molecular Properties

Compound Name3-bromo-2,3-diphenylpropanenitrile
PubChem CID14451941
Molecular FormulaC15H12BrN
Molecular Weight286.17 g/mol
Exact Mass285.02
IUPAC Name3-bromo-2,3-diphenylpropanenitrile
SMILESN#CC(c1ccccc1)C(Br)c1ccccc1
InChIInChI=1S/C15H12BrN/c16-15(13-9-5-2-6-10-13)14(11-17)12-7-3-1-4-8-12/h1-10,14-15H
InChIKeyPPWOMNPZYRQTKZ-UHFFFAOYSA-N
XLogP4.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 54.43
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

(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
[(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate
CID 42107662
4-cyano-3,4-diphenylbutanoate
CID 20501978
3-(4-chlorophenyl)-2,4-diphenylpentanedinitrile
CID 11428266
2-(4-chlorophenyl)-3-phenylpentanedinitrile
CID 14202275
2-(4-methylphenyl)-3-phenylbutanenitrile
CID 82140186
2,3-diphenylhex-5-enenitrile;ethane;yttrium
CID 160854538
ethane;5-methoxy-2,3-diphenylhex-5-enenitrile
CID 159295658

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,3-diphenylpropanenitrile?
The IUPAC name of 3-bromo-2,3-diphenylpropanenitrile (CID 14451941) is 3-bromo-2,3-diphenylpropanenitrile.
What is the SMILES notation for 3-bromo-2,3-diphenylpropanenitrile?
The canonical SMILES for 3-bromo-2,3-diphenylpropanenitrile is N#CC(c1ccccc1)C(Br)c1ccccc1.
What is the InChIKey of 3-bromo-2,3-diphenylpropanenitrile?
The InChIKey is PPWOMNPZYRQTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN/c16-15(13-9-5-2-6-10-13)14(11-17)12-7-3-1-4-8-12/h1-10,14-15H.
What are the key properties of 3-bromo-2,3-diphenylpropanenitrile?
3-bromo-2,3-diphenylpropanenitrile has a molecular weight of 286.17 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3-diphenylpropanenitrile is sourced from PubChem (CID 14451941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).