4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid

C12H13BrO3 — CID 79413670

IUPAC4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C12H13BrO3/c1-7(8(2)12(15)16)11(14)9-4-3-5-10(13)6-9/h3-8H,1-2H3,(H,15,16)
InChIKeyFVEDMNKDBXHNRP-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.99
Rot. Bonds4

About 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid

4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 79413670) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID79413670
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C12H13BrO3/c1-7(8(2)12(15)16)11(14)9-4-3-5-10(13)6-9/h3-8H,1-2H3,(H,15,16)
InChIKeyFVEDMNKDBXHNRP-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid
CID 174490761
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid
CID 113329072
3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924246
1-(3-bromophenyl)-2,2-dichloroethanone
CID 15937137
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
3-bromobenzoic acid;ethane
CID 143530590
4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 83230903
1-(3-bromophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923114
1-(3-bromophenyl)-4,4-dimethoxy-2-methylbutane-1,3-dione
CID 114079049
2-[4-(3-bromobenzoyl)phenyl]propanoic acid
CID 84609538
3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid
CID 79391052

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid (CID 79413670) is 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is FVEDMNKDBXHNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7(8(2)12(15)16)11(14)9-4-3-5-10(13)6-9/h3-8H,1-2H3,(H,15,16).
What are the key properties of 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid?
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 285.14 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79413670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).