2-chloro-3-oxo-5-phenylpent-4-enenitrile

C11H8ClNO — CID 176654493

IUPAC2-chloro-3-oxo-5-phenylpent-4-enenitrile
SMILESN#CC(Cl)C(=O)C=Cc1ccccc1
InChIInChI=1S/C11H8ClNO/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10H
InChIKeyPSOJXFUIVXNQOA-UHFFFAOYSA-N
MW205.64 g/mol
LogP2.40
Rot. Bonds3

About 2-chloro-3-oxo-5-phenylpent-4-enenitrile

2-chloro-3-oxo-5-phenylpent-4-enenitrile (PubChem CID 176654493) has the molecular formula C11H8ClNO and a molecular weight of 205.64 g/mol. Its IUPAC name is 2-chloro-3-oxo-5-phenylpent-4-enenitrile.

Molecular Properties

Compound Name2-chloro-3-oxo-5-phenylpent-4-enenitrile
PubChem CID176654493
Molecular FormulaC11H8ClNO
Molecular Weight205.64 g/mol
Exact Mass205.03
IUPAC Name2-chloro-3-oxo-5-phenylpent-4-enenitrile
SMILESN#CC(Cl)C(=O)C=Cc1ccccc1
InChIInChI=1S/C11H8ClNO/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10H
InChIKeyPSOJXFUIVXNQOA-UHFFFAOYSA-N
XLogP2.40
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloro-3-oxo-5-phenylpent-4-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

chloroform;tris(1,5-diphenylpenta-1,4-dien-3-one);palladium
CID 24983555
chloroform;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;bis(palladium)
CID 102565376
2-cyano-3-oxo-5-phenyl-N-propylpent-4-enamide
CID 76888162
(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372
(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid
CID 25164777
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
3-oxo-5-phenyl-2-(2-phenylethenyl)pent-4-enoic acid
CID 91519477
(E)-2-benzoyl-1,5-diphenylpent-4-ene-1,3-dione
CID 175303406
2-benzoyl-1,5-diphenylpent-4-ene-1,3-dione
CID 164898898
(Z,2S)-5-(4-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 98548775
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-oxo-5-phenylpent-4-enenitrile?
The IUPAC name of 2-chloro-3-oxo-5-phenylpent-4-enenitrile (CID 176654493) is 2-chloro-3-oxo-5-phenylpent-4-enenitrile.
What is the SMILES notation for 2-chloro-3-oxo-5-phenylpent-4-enenitrile?
The canonical SMILES for 2-chloro-3-oxo-5-phenylpent-4-enenitrile is N#CC(Cl)C(=O)C=Cc1ccccc1.
What is the InChIKey of 2-chloro-3-oxo-5-phenylpent-4-enenitrile?
The InChIKey is PSOJXFUIVXNQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10H.
What are the key properties of 2-chloro-3-oxo-5-phenylpent-4-enenitrile?
2-chloro-3-oxo-5-phenylpent-4-enenitrile has a molecular weight of 205.64 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-oxo-5-phenylpent-4-enenitrile is sourced from PubChem (CID 176654493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).