2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile

C15H11ClN2O2 — CID 71434536

IUPAC2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C1=CCC(Cl)([N+](=O)[O-])C=C1
InChIInChI=1S/C15H11ClN2O2/c16-15(18(19)20)8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12/h1-8,10H,9H2
InChIKeySTJQPMSYWKUBBL-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.69
Rot. Bonds3

About 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile

2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile (PubChem CID 71434536) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile
PubChem CID71434536
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)C1=CCC(Cl)([N+](=O)[O-])C=C1
InChIInChI=1S/C15H11ClN2O2/c16-15(18(19)20)8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12/h1-8,10H,9H2
InChIKeySTJQPMSYWKUBBL-UHFFFAOYSA-N
XLogP3.69
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile
CID 162669473
3-[(Z)-2-chloro-2-nitroethenyl]benzonitrile
CID 162675004
4-[(1E)-2-nitroprop-1-en-1-yl]benzonitrile
CID 5702401
Cinnamonitrile, alpha-nitro-
CID 6434241
(Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile
CID 166626005
Nitrocinnamonitrile
CID 38028
(e)-2-Phenyl-1-cyano-1-nitroethene
CID 6518503
4-Chloro 4-nitrostilbene
CID 57349488
4,4-Dinitrobiphenyl
CID 77134662
4,4-Dinitrostilbene
CID 129889601
1-Fluoro-4-nitro-2-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 67483441
1,3-Dichloro-5-fluoro-5-nitro-2-phenylcyclohexa-1,3-diene
CID 174857754

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile (CID 71434536) is 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile is N#CC(=Cc1ccccc1)C1=CCC(Cl)([N+](=O)[O-])C=C1.
What is the InChIKey of 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile?
The InChIKey is STJQPMSYWKUBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-15(18(19)20)8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12/h1-8,10H,9H2.
What are the key properties of 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile?
2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile has a molecular weight of 286.72 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-4-nitrocyclohexa-1,5-dien-1-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 71434536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).