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

C15H11ClN2O2 — CID 71721506

IUPAC3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
SMILESN#CC(Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11ClN2O2/c16-14-5-1-11(2-6-14)9-13(10-17)12-3-7-15(8-4-12)18(19)20/h1-8,13H,9H2
InChIKeyMJDDJVOPGKIEDP-UHFFFAOYSA-N
MW286.72 g/mol
LogP4.10
Rot. Bonds4

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

3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile (PubChem CID 71721506) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
PubChem CID71721506
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
SMILESN#CC(Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11ClN2O2/c16-14-5-1-11(2-6-14)9-13(10-17)12-3-7-15(8-4-12)18(19)20/h1-8,13H,9H2
InChIKeyMJDDJVOPGKIEDP-UHFFFAOYSA-N
XLogP4.10
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 54.10
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-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139986
1-(4-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064293
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 82139808
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
CID 134930183
CID 70381437
CID 70381437
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile?
The IUPAC name of 3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile (CID 71721506) is 3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile is N#CC(Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile?
The InChIKey is MJDDJVOPGKIEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-14-5-1-11(2-6-14)9-13(10-17)12-3-7-15(8-4-12)18(19)20/h1-8,13H,9H2.
What are the key properties of 3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile?
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile has a molecular weight of 286.72 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 71721506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).