1-(2-chlorophenyl)buta-2,3-dien-1-one

C10H7ClO — CID 10583489

IUPAC1-(2-chlorophenyl)buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccccc1Cl
InChIInChI=1S/C10H7ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h3-7H,1H2
InChIKeyCNUGJGGIIBASLS-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.86
Rot. Bonds2

About 1-(2-chlorophenyl)buta-2,3-dien-1-one

1-(2-chlorophenyl)buta-2,3-dien-1-one (PubChem CID 10583489) has the molecular formula C10H7ClO and a molecular weight of 178.62 g/mol. Its IUPAC name is 1-(2-chlorophenyl)buta-2,3-dien-1-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)buta-2,3-dien-1-one
PubChem CID10583489
Molecular FormulaC10H7ClO
Molecular Weight178.62 g/mol
Exact Mass178.02
IUPAC Name1-(2-chlorophenyl)buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccccc1Cl
InChIInChI=1S/C10H7ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h3-7H,1H2
InChIKeyCNUGJGGIIBASLS-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)buta-2,3-dien-1-one 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)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one
CID 25258205
5-(2-chlorophenyl)hexa-3,4-dien-2-one
CID 102125928
1-buta-2,3-dien-2-yl-2-chlorobenzene
CID 154718725
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
1-(2-chlorophenyl)-2-hydroxypropan-1-one
CID 11830112
1-(2-chlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 84848856
1-chloro-2-(1-chloroethenyl)benzene
CID 10942929
2-chloro-N-formylbenzamide
CID 87771443
2-chloro-N-[4-(2-chlorobenzoyl)iminocyclohexa-2,5-dien-1-ylidene]benzamide
CID 5254446

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)buta-2,3-dien-1-one?
The IUPAC name of 1-(2-chlorophenyl)buta-2,3-dien-1-one (CID 10583489) is 1-(2-chlorophenyl)buta-2,3-dien-1-one.
What is the SMILES notation for 1-(2-chlorophenyl)buta-2,3-dien-1-one?
The canonical SMILES for 1-(2-chlorophenyl)buta-2,3-dien-1-one is C=C=CC(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)buta-2,3-dien-1-one?
The InChIKey is CNUGJGGIIBASLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h3-7H,1H2.
What are the key properties of 1-(2-chlorophenyl)buta-2,3-dien-1-one?
1-(2-chlorophenyl)buta-2,3-dien-1-one has a molecular weight of 178.62 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)buta-2,3-dien-1-one is sourced from PubChem (CID 10583489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).