(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid

C10H6BrClO3 — CID 103200213

IUPAC(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1ccc(Cl)cc1Br
InChIInChI=1S/C10H6BrClO3/c11-8-5-7(12)3-1-6(8)2-4-9(13)10(14)15/h1-5H,(H,14,15)/b4-2+
InChIKeyZEIBZKZVZMHBSF-DUXPYHPUSA-N
MW289.51 g/mol
LogP2.77
Rot. Bonds3

About (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid

(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid (PubChem CID 103200213) has the molecular formula C10H6BrClO3 and a molecular weight of 289.51 g/mol. Its IUPAC name is (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid
PubChem CID103200213
Molecular FormulaC10H6BrClO3
Molecular Weight289.51 g/mol
Exact Mass287.92
IUPAC Name(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1ccc(Cl)cc1Br
InChIInChI=1S/C10H6BrClO3/c11-8-5-7(12)3-1-6(8)2-4-9(13)10(14)15/h1-5H,(H,14,15)/b4-2+
InChIKeyZEIBZKZVZMHBSF-DUXPYHPUSA-N
XLogP2.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
N-[3-(2-bromo-4-chlorophenyl)prop-2-enyl]acetamide
CID 169466504
(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid
CID 103200139
(E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid
CID 135358484
(E)-3-(4-chloro-2-methylphenyl)-N-hydroxyprop-2-enamide
CID 24860349
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
3-(2-bromo-4-chlorophenyl)-N-methylprop-2-en-1-amine
CID 169474594
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
(E)-N-(4-bromo-3-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 21371931

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid (CID 103200213) is (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C/c1ccc(Cl)cc1Br.
What is the InChIKey of (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid?
The InChIKey is ZEIBZKZVZMHBSF-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H6BrClO3/c11-8-5-7(12)3-1-6(8)2-4-9(13)10(14)15/h1-5H,(H,14,15)/b4-2+.
What are the key properties of (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid?
(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid has a molecular weight of 289.51 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 103200213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).