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

C9H7ClN2O2 — CID 15558037

IUPAC2-(4-chloro-3-nitrophenyl)propanenitrile
SMILESCC(C#N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7ClN2O2/c1-6(5-11)7-2-3-8(10)9(4-7)12(13)14/h2-4,6H,1H3
InChIKeyVEQXXEKUBQWICL-UHFFFAOYSA-N
MW210.62 g/mol
LogP2.88
Rot. Bonds2

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

2-(4-chloro-3-nitrophenyl)propanenitrile (PubChem CID 15558037) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)propanenitrile
PubChem CID15558037
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name2-(4-chloro-3-nitrophenyl)propanenitrile
SMILESCC(C#N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7ClN2O2/c1-6(5-11)7-2-3-8(10)9(4-7)12(13)14/h2-4,6H,1H3
InChIKeyVEQXXEKUBQWICL-UHFFFAOYSA-N
XLogP2.88
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(methylamino)-3-nitrophenyl]propanenitrile
CID 15558038
2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile
CID 84816697
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid
CID 84757525
2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile
CID 13265134
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile
CID 84816663
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
1-chloro-4-[2,2-dichloro-1-(2-chloro-5-nitrophenyl)ethyl]-2-nitrobenzene
CID 3656319

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)propanenitrile?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)propanenitrile (CID 15558037) is 2-(4-chloro-3-nitrophenyl)propanenitrile.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)propanenitrile?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)propanenitrile is CC(C#N)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)propanenitrile?
The InChIKey is VEQXXEKUBQWICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c1-6(5-11)7-2-3-8(10)9(4-7)12(13)14/h2-4,6H,1H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)propanenitrile?
2-(4-chloro-3-nitrophenyl)propanenitrile has a molecular weight of 210.62 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)propanenitrile is sourced from PubChem (CID 15558037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).