(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile

C9H7Cl2N — CID 959169

IUPAC(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
SMILESN#C[C@@H](Cl)Cc1ccccc1Cl
InChIInChI=1S/C9H7Cl2N/c10-8(6-12)5-7-3-1-2-4-9(7)11/h1-4,8H,5H2/t8-/m0/s1
InChIKeyHWABEMGNVXIVOE-QMMMGPOBSA-N
MW200.07 g/mol
LogP3.01
Rot. Bonds2

About (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile

(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile (PubChem CID 959169) has the molecular formula C9H7Cl2N and a molecular weight of 200.07 g/mol. Its IUPAC name is (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
PubChem CID959169
Molecular FormulaC9H7Cl2N
Molecular Weight200.07 g/mol
Exact Mass199.00
IUPAC Name(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
SMILESN#C[C@@H](Cl)Cc1ccccc1Cl
InChIInChI=1S/C9H7Cl2N/c10-8(6-12)5-7-3-1-2-4-9(7)11/h1-4,8H,5H2/t8-/m0/s1
InChIKeyHWABEMGNVXIVOE-QMMMGPOBSA-N
XLogP3.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 53.01
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

3-(2-chlorophenyl)-2-phenylpropanenitrile
CID 82084814
2-chloro-3-[2-[2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
CID 86735539
3-(2-chlorophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 82083241
3-(2-chlorophenyl)-2-(2-fluorophenyl)propanenitrile
CID 82139412
2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile
CID 82127957
2-chloro-3-[2-chloro-6-[3-chloro-2-(2-chloro-2-cyanoethyl)phenyl]sulfonylphenyl]propanenitrile
CID 159461386
1-chloro-2-(2,3-dimethylbutyl)benzene
CID 123440272
3-[(2-chlorophenyl)methylsulfanyl]butanenitrile
CID 103288480
2-[(2-chlorophenyl)methyl-methylamino]propanenitrile
CID 60646463
2-[(2-chlorophenyl)methylsulfinyl]propanenitrile
CID 103291281
2-chloro-3-(2,3,4-trifluorophenyl)propanenitrile
CID 82054462
1-(2-chlorophenyl)pent-4-yn-2-ol
CID 62232785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile?
The IUPAC name of (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile (CID 959169) is (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile.
What is the SMILES notation for (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile?
The canonical SMILES for (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile is N#C[C@@H](Cl)Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile?
The InChIKey is HWABEMGNVXIVOE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7Cl2N/c10-8(6-12)5-7-3-1-2-4-9(7)11/h1-4,8H,5H2/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile?
(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile has a molecular weight of 200.07 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-3-(2-chlorophenyl)propanenitrile is sourced from PubChem (CID 959169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).