(E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one

C10H8BrClO — CID 146010856

IUPAC(E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H8BrClO/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h2-6H,1H3/b3-2+
InChIKeyWVTIQTPYIPHCTG-NSCUHMNNSA-N
MW259.53 g/mol
LogP3.86
Rot. Bonds2

About (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one

(E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one (PubChem CID 146010856) has the molecular formula C10H8BrClO and a molecular weight of 259.53 g/mol. Its IUPAC name is (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one
PubChem CID146010856
Molecular FormulaC10H8BrClO
Molecular Weight259.53 g/mol
Exact Mass257.94
IUPAC Name(E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H8BrClO/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h2-6H,1H3/b3-2+
InChIKeyWVTIQTPYIPHCTG-NSCUHMNNSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-(4-bromo-2-chlorophenyl)but-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

(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
(E)-1-[4-bromo-2-(trifluoromethoxy)phenyl]but-2-en-1-one
CID 146011288
N-(5-bromo-2-chlorophenyl)but-2-enamide
CID 76977308
(Z)-1-(3-chloro-2-methylphenyl)but-2-en-1-one
CID 146568729
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
CID 131238884
(4-bromo-2-chlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43805120
1-(4-bromo-2-chlorophenyl)-2-ethoxyethanone
CID 115782953
(4-bromo-2-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methanone
CID 43805092
(4-bromo-2-chlorophenyl)-(2,5-dimethylphenyl)methanone
CID 43805047
(4-bromo-2-chlorophenyl)-(4-tert-butylphenyl)methanone
CID 43805057
[(4-bromo-2-chlorobenzoyl)amino]urea
CID 63297620
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one (CID 146010856) is (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one is C/C=C/C(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one?
The InChIKey is WVTIQTPYIPHCTG-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8BrClO/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h2-6H,1H3/b3-2+.
What are the key properties of (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one?
(E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one has a molecular weight of 259.53 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one is sourced from PubChem (CID 146010856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).