3-(4-bromophenyl)-2-oxopropanoic acid

C9H7BrO3 — CID 598758

IUPAC3-(4-bromophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyYTWLYEKOUUEZEF-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.65
Rot. Bonds3

About 3-(4-bromophenyl)-2-oxopropanoic acid

3-(4-bromophenyl)-2-oxopropanoic acid (PubChem CID 598758) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-oxopropanoic acid
PubChem CID598758
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name3-(4-bromophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyYTWLYEKOUUEZEF-UHFFFAOYSA-N
XLogP1.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.65
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

(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
4-(4-bromophenyl)-2-oxobutanoic acid
CID 82380544
3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid
CID 159114114
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
(2Z)-3-(4-bromophenyl)-2-hydroxyiminopropanoic acid
CID 165486392
2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride
CID 87964783
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
2-[4-[(4-bromophenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345555
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862
1,3-bis(4-bromophenyl)propan-2-one;1-bromo-4-[3-(4-bromophenyl)propyl]benzene
CID 157299042
1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione
CID 71405314

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-oxopropanoic acid (CID 598758) is 3-(4-bromophenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-oxopropanoic acid?
The InChIKey is YTWLYEKOUUEZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 3-(4-bromophenyl)-2-oxopropanoic acid?
3-(4-bromophenyl)-2-oxopropanoic acid has a molecular weight of 243.06 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-oxopropanoic acid is sourced from PubChem (CID 598758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).