4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid

C12H12BrClO3 — CID 79415115

IUPAC4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H12BrClO3/c1-6(7(2)12(16)17)11(15)9-5-8(14)3-4-10(9)13/h3-7H,1-2H3,(H,16,17)
InChIKeyZVPQUROXDZOKDS-UHFFFAOYSA-N
MW319.58 g/mol
LogP3.64
Rot. Bonds4

About 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid

4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 79415115) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID79415115
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Name4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H12BrClO3/c1-6(7(2)12(16)17)11(15)9-5-8(14)3-4-10(9)13/h3-7H,1-2H3,(H,16,17)
InChIKeyZVPQUROXDZOKDS-UHFFFAOYSA-N
XLogP3.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-chloro-N,N-dimethylbenzamide
CID 78851053
4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 83230903
1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one
CID 130674056
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
2-bromo-5-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 103611936
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
2-(2-bromo-5-chlorophenyl)-2-oxoacetamide
CID 139220453
2-bromo-N-but-3-en-2-yl-5-chlorobenzamide
CID 103750071
2-(2-bromo-5-chlorophenyl)-2-(propan-2-ylamino)acetic acid
CID 66155862
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
5-chloro-2-(2-methylpropanoyl)benzoic acid
CID 154678261

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid (CID 79415115) is 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is ZVPQUROXDZOKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-6(7(2)12(16)17)11(15)9-5-8(14)3-4-10(9)13/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid?
4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 319.58 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79415115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).