4-(4-bromophenyl)-2-oxobutanoic acid

C10H9BrO3 — CID 82380544

IUPAC4-(4-bromophenyl)-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5H,3,6H2,(H,13,14)
InChIKeyGEYGULICSLYYGU-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.04
Rot. Bonds4

About 4-(4-bromophenyl)-2-oxobutanoic acid

4-(4-bromophenyl)-2-oxobutanoic acid (PubChem CID 82380544) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-oxobutanoic acid
PubChem CID82380544
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name4-(4-bromophenyl)-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5H,3,6H2,(H,13,14)
InChIKeyGEYGULICSLYYGU-UHFFFAOYSA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-2-oxopropanoic acid
CID 598758
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881
(E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid
CID 118672351
4-(4-ethoxyphenyl)-2-oxobutanoic acid
CID 82185773
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
formyl 3-(4-bromophenyl)propanoate
CID 89038057
3-[2-(4-bromophenyl)ethoxy]propanoic acid
CID 68701118
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
2,3-dioxo-5-phenylpentanoic acid
CID 54131380

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-oxobutanoic acid?
The IUPAC name of 4-(4-bromophenyl)-2-oxobutanoic acid (CID 82380544) is 4-(4-bromophenyl)-2-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-oxobutanoic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-oxobutanoic acid is O=C(O)C(=O)CCc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-oxobutanoic acid?
The InChIKey is GEYGULICSLYYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5H,3,6H2,(H,13,14).
What are the key properties of 4-(4-bromophenyl)-2-oxobutanoic acid?
4-(4-bromophenyl)-2-oxobutanoic acid has a molecular weight of 257.08 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-oxobutanoic acid is sourced from PubChem (CID 82380544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).