2-(4-chlorophenyl)-4-oxobut-2-enenitrile

C10H6ClNO — CID 173446875

IUPAC2-(4-chlorophenyl)-4-oxobut-2-enenitrile
SMILESN#CC(=CC=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H6ClNO/c11-10-3-1-8(2-4-10)9(7-12)5-6-13/h1-6H
InChIKeyZKGIVUZMVLVDJG-UHFFFAOYSA-N
MW191.62 g/mol
LogP2.45
Rot. Bonds2

About 2-(4-chlorophenyl)-4-oxobut-2-enenitrile

2-(4-chlorophenyl)-4-oxobut-2-enenitrile (PubChem CID 173446875) has the molecular formula C10H6ClNO and a molecular weight of 191.62 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-oxobut-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-oxobut-2-enenitrile
PubChem CID173446875
Molecular FormulaC10H6ClNO
Molecular Weight191.62 g/mol
Exact Mass191.01
IUPAC Name2-(4-chlorophenyl)-4-oxobut-2-enenitrile
SMILESN#CC(=CC=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H6ClNO/c11-10-3-1-8(2-4-10)9(7-12)5-6-13/h1-6H
InChIKeyZKGIVUZMVLVDJG-UHFFFAOYSA-N
XLogP2.45
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-4-oxobut-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

(E)-2-(4-chlorophenyl)-4-diazobut-2-enenitrile
CID 100941001
2-[4-(dimethylamino)phenyl]-4-oxobut-2-enenitrile
CID 173446807
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
3-(4-chlorophenyl)but-2-enal
CID 74343436
3-anilino-2-(4-chlorophenyl)prop-2-enenitrile
CID 3263591
2-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 912015
2-[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
CID 5473313
2-(4-chlorophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 3286382
(Z)-3-(3-chloroanilino)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1473185
[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate
CID 59742607
(Z)-3-(4-chlorophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529295
2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-oxobut-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-oxobut-2-enenitrile (CID 173446875) is 2-(4-chlorophenyl)-4-oxobut-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-oxobut-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-oxobut-2-enenitrile is N#CC(=CC=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-oxobut-2-enenitrile?
The InChIKey is ZKGIVUZMVLVDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO/c11-10-3-1-8(2-4-10)9(7-12)5-6-13/h1-6H.
What are the key properties of 2-(4-chlorophenyl)-4-oxobut-2-enenitrile?
2-(4-chlorophenyl)-4-oxobut-2-enenitrile has a molecular weight of 191.62 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-oxobut-2-enenitrile is sourced from PubChem (CID 173446875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).