(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile

C9H7ClN2O2 — CID 691958

IUPAC(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
SMILESN#C[C@@H](Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7ClN2O2/c10-8(6-11)5-7-1-3-9(4-2-7)12(13)14/h1-4,8H,5H2/t8-/m0/s1
InChIKeyMZPNWHGZPIHRNC-QMMMGPOBSA-N
MW210.62 g/mol
LogP2.27
Rot. Bonds3

About (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile

(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile (PubChem CID 691958) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
PubChem CID691958
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
SMILESN#C[C@@H](Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7ClN2O2/c10-8(6-11)5-7-1-3-9(4-2-7)12(13)14/h1-4,8H,5H2/t8-/m0/s1
InChIKeyMZPNWHGZPIHRNC-QMMMGPOBSA-N
XLogP2.27
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
2-cyano-3-(4-nitrophenyl)propanoate
CID 20500779
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
2-cyano-3-(4-nitrophenyl)propanamide
CID 23829421
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
2,3-dichloro-3-(4-nitrophenyl)propanenitrile
CID 139607153
[1-chloro-2-(4-nitrophenyl)ethyl]cycloheptane
CID 63542815
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79434530

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile?
The IUPAC name of (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile (CID 691958) is (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile?
The canonical SMILES for (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile is N#C[C@@H](Cl)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile?
The InChIKey is MZPNWHGZPIHRNC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-8(6-11)5-7-1-3-9(4-2-7)12(13)14/h1-4,8H,5H2/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile?
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile has a molecular weight of 210.62 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-3-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 691958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).