2-chloro-1-(3-chlorophenyl)prop-2-en-1-one

C9H6Cl2O — CID 23626689

IUPAC2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H6Cl2O/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-5H,1H2
InChIKeyJXAHPCJLEQFDJT-UHFFFAOYSA-N
MW201.05 g/mol
LogP3.28
Rot. Bonds2

About 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one

2-chloro-1-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 23626689) has the molecular formula C9H6Cl2O and a molecular weight of 201.05 g/mol. Its IUPAC name is 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
PubChem CID23626689
Molecular FormulaC9H6Cl2O
Molecular Weight201.05 g/mol
Exact Mass199.98
IUPAC Name2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H6Cl2O/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-5H,1H2
InChIKeyJXAHPCJLEQFDJT-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.05
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768
1-(3-chlorophenyl)ethenamine
CID 144912576
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one
CID 164761370
2-(benzenesulfonylmethyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 162497688
benzoic acid;3-chlorobenzoic acid
CID 162034638
2-chloro-1-(4-chlorophenyl)prop-2-en-1-one;methanol
CID 143536672
CID 24798848
CID 24798848
1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
CID 141466088
2-(3-chlorophenyl)prop-2-enenitrile
CID 21447869
S-chloro 3-chlorobenzenecarbothioate
CID 13107760
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one (CID 23626689) is 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one is C=C(Cl)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is JXAHPCJLEQFDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-5H,1H2.
What are the key properties of 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one?
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 201.05 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 23626689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).