(3S)-3-chloro-5-phenylpentanenitrile

C11H12ClN — CID 122393568

IUPAC(3S)-3-chloro-5-phenylpentanenitrile
SMILESN#CC[C@@H](Cl)CCc1ccccc1
InChIInChI=1S/C11H12ClN/c12-11(8-9-13)7-6-10-4-2-1-3-5-10/h1-5,11H,6-8H2/t11-/m0/s1
InChIKeyVSNNDCADBDBCJL-NSHDSACASA-N
MW193.68 g/mol
LogP3.14
Rot. Bonds4

About (3S)-3-chloro-5-phenylpentanenitrile

(3S)-3-chloro-5-phenylpentanenitrile (PubChem CID 122393568) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is (3S)-3-chloro-5-phenylpentanenitrile.

Molecular Properties

Compound Name(3S)-3-chloro-5-phenylpentanenitrile
PubChem CID122393568
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name(3S)-3-chloro-5-phenylpentanenitrile
SMILESN#CC[C@@H](Cl)CCc1ccccc1
InChIInChI=1S/C11H12ClN/c12-11(8-9-13)7-6-10-4-2-1-3-5-10/h1-5,11H,6-8H2/t11-/m0/s1
InChIKeyVSNNDCADBDBCJL-NSHDSACASA-N
XLogP3.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 53.14
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

[(3R)-3,4-dichlorobutyl]benzene
CID 129394752
2-amino-4-phenylbutanenitrile
CID 11159479
(4R)-4-hydroxy-6-phenylhexanenitrile
CID 15648925
2-(methylaminomethyl)-4-phenylbutanenitrile
CID 129015746
2-(2-chloro-4-phenylbutyl)thiophene
CID 63519028
2-(2,6-dichlorophenyl)-4-phenylbutanenitrile
CID 82137101
3-(3-phenylpropylamino)butanenitrile
CID 60905257
1-bromo-3-(2-chloro-4-phenylbutyl)benzene
CID 55222563
3-phenyl-2-tritiopropanenitrile
CID 58498504
2-(2-phenylethyl)but-3-enenitrile
CID 172991765
[(1S)-1-chloro-3-phenylpropyl]boronic acid
CID 67683875
3,5-dichloro-1,7-diphenylheptan-4-one
CID 56634500

Frequently Asked Questions

What is the IUPAC name of (3S)-3-chloro-5-phenylpentanenitrile?
The IUPAC name of (3S)-3-chloro-5-phenylpentanenitrile (CID 122393568) is (3S)-3-chloro-5-phenylpentanenitrile.
What is the SMILES notation for (3S)-3-chloro-5-phenylpentanenitrile?
The canonical SMILES for (3S)-3-chloro-5-phenylpentanenitrile is N#CC[C@@H](Cl)CCc1ccccc1.
What is the InChIKey of (3S)-3-chloro-5-phenylpentanenitrile?
The InChIKey is VSNNDCADBDBCJL-NSHDSACASA-N. The full InChI is InChI=1S/C11H12ClN/c12-11(8-9-13)7-6-10-4-2-1-3-5-10/h1-5,11H,6-8H2/t11-/m0/s1.
What are the key properties of (3S)-3-chloro-5-phenylpentanenitrile?
(3S)-3-chloro-5-phenylpentanenitrile has a molecular weight of 193.68 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-chloro-5-phenylpentanenitrile is sourced from PubChem (CID 122393568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).