(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile

C16H8ClFN2O3 — CID 9337062

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)c1ccccc1F
InChIInChI=1S/C16H8ClFN2O3/c17-13-6-5-10(8-15(13)20(22)23)7-11(9-19)16(21)12-3-1-2-4-14(12)18/h1-8H/b11-7+
InChIKeyUKXSPQHWOYSLIR-YRNVUSSQSA-N
MW330.70 g/mol
LogP4.18
Rot. Bonds4

About (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile

(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile (PubChem CID 9337062) has the molecular formula C16H8ClFN2O3 and a molecular weight of 330.70 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
PubChem CID9337062
Molecular FormulaC16H8ClFN2O3
Molecular Weight330.70 g/mol
Exact Mass330.02
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)c1ccccc1F
InChIInChI=1S/C16H8ClFN2O3/c17-13-6-5-10(8-15(13)20(22)23)7-11(9-19)16(21)12-3-1-2-4-14(12)18/h1-8H/b11-7+
InChIKeyUKXSPQHWOYSLIR-YRNVUSSQSA-N
XLogP4.18
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-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

(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6042728
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6109309
3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 4874915
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
(E)-2-(2,4-dichlorobenzoyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 21204807
(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 9337235
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337285
3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 5201829

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile (CID 9337062) is (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)c1ccccc1F.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
The InChIKey is UKXSPQHWOYSLIR-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H8ClFN2O3/c17-13-6-5-10(8-15(13)20(22)23)7-11(9-19)16(21)12-3-1-2-4-14(12)18/h1-8H/b11-7+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile?
(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile has a molecular weight of 330.70 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9337062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).