(2S)-2-bromo-2-chloro-3-phenylpropanenitrile

C9H7BrClN — CID 164682324

IUPAC(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
SMILESN#C[C@@](Cl)(Br)Cc1ccccc1
InChIInChI=1S/C9H7BrClN/c10-9(11,7-12)6-8-4-2-1-3-5-8/h1-5H,6H2/t9-/m1/s1
InChIKeyJMMXNUKLOLLYSF-SECBINFHSA-N
MW244.52 g/mol
LogP3.08
Rot. Bonds2

About (2S)-2-bromo-2-chloro-3-phenylpropanenitrile

(2S)-2-bromo-2-chloro-3-phenylpropanenitrile (PubChem CID 164682324) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is (2S)-2-bromo-2-chloro-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
PubChem CID164682324
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
SMILESN#C[C@@](Cl)(Br)Cc1ccccc1
InChIInChI=1S/C9H7BrClN/c10-9(11,7-12)6-8-4-2-1-3-5-8/h1-5H,6H2/t9-/m1/s1
InChIKeyJMMXNUKLOLLYSF-SECBINFHSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-bromo-2-chloro-3-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-2-hydroxypropanedinitrile
CID 15525239
2,2-difluoro-3-phenylpropanenitrile
CID 83855334
2-benzyl-2-ethenylpropanedinitrile
CID 54049686
2,2-dibenzyl-3-hydroxypropanenitrile
CID 15566621
2-benzyl-2-methylbutanenitrile
CID 65377862
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
CID 122229682
3-(4-chlorophenyl)-2,2-diphenylpropanenitrile
CID 2442406
2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile
CID 134094764
3-benzyl-3-methyl-4-methylidenehexanenitrile
CID 139524503
2-benzyl-2-(4-bromophenyl)but-3-enenitrile
CID 122229234
(2S)-2-methyl-3-phenyl-2-trimethylsilyloxypropanenitrile
CID 12024907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-chloro-3-phenylpropanenitrile?
The IUPAC name of (2S)-2-bromo-2-chloro-3-phenylpropanenitrile (CID 164682324) is (2S)-2-bromo-2-chloro-3-phenylpropanenitrile.
What is the SMILES notation for (2S)-2-bromo-2-chloro-3-phenylpropanenitrile?
The canonical SMILES for (2S)-2-bromo-2-chloro-3-phenylpropanenitrile is N#C[C@@](Cl)(Br)Cc1ccccc1.
What is the InChIKey of (2S)-2-bromo-2-chloro-3-phenylpropanenitrile?
The InChIKey is JMMXNUKLOLLYSF-SECBINFHSA-N. The full InChI is InChI=1S/C9H7BrClN/c10-9(11,7-12)6-8-4-2-1-3-5-8/h1-5H,6H2/t9-/m1/s1.
What are the key properties of (2S)-2-bromo-2-chloro-3-phenylpropanenitrile?
(2S)-2-bromo-2-chloro-3-phenylpropanenitrile has a molecular weight of 244.52 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-chloro-3-phenylpropanenitrile is sourced from PubChem (CID 164682324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).