1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one

C10H9ClO2 — CID 130136741

IUPAC1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(OC)ccc1Cl
InChIInChI=1S/C10H9ClO2/c1-3-10(12)8-6-7(13-2)4-5-9(8)11/h3-6H,1H2,2H3
InChIKeyULCJYNWCQWYMSG-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.72
Rot. Bonds3

About 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one

1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one (PubChem CID 130136741) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one
PubChem CID130136741
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(OC)ccc1Cl
InChIInChI=1S/C10H9ClO2/c1-3-10(12)8-6-7(13-2)4-5-9(8)11/h3-6H,1H2,2H3
InChIKeyULCJYNWCQWYMSG-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-5-methoxyphenyl)prop-2-en-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

1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
CID 105110975
1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 130319279
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone
CID 130136738
1-chloro-4-methoxy-2-[(Z)-1-prop-1-en-2-yloxyprop-1-enyl]benzene
CID 145351618
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
CID 82050615
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
methyl 2-[(2-chloro-5-methoxybenzoyl)amino]-2-oxoacetate
CID 174480736
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
(1E)-2-chloro-N-hydroxy-5-methoxybenzenecarboximidoyl chloride
CID 88769229
5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one
CID 146009620

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one (CID 130136741) is 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one is C=CC(=O)c1cc(OC)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ULCJYNWCQWYMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-3-10(12)8-6-7(13-2)4-5-9(8)11/h3-6H,1H2,2H3.
What are the key properties of 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one?
1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one has a molecular weight of 196.63 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 130136741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).