3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid

C26H20Br2O9 — CID 159114114

IUPAC3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid
SMILESO=C(O)C(=O)Cc1ccc(Br)cc1.O=C(O)C(=O)Cc1ccccc1Br.O=C(O)C(=O)c1ccccc1
InChIInChI=1S/2C9H7BrO3.C8H6O3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;10-7-4-2-1-3-6(7)5-8(11)9(12)13;9-7(8(10)11)6-4-2-1-3-5-6/h2*1-4H,5H2,(H,12,13);1-5H,(H,10,11)
InChIKeyKEWDMSKYLZAQLR-UHFFFAOYSA-N
MW636.25 g/mol
LogP4.24
Rot. Bonds8

About 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid

3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid (PubChem CID 159114114) has the molecular formula C26H20Br2O9 and a molecular weight of 636.25 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid
PubChem CID159114114
Molecular FormulaC26H20Br2O9
Molecular Weight636.25 g/mol
Exact Mass633.95
IUPAC Name3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid
SMILESO=C(O)C(=O)Cc1ccc(Br)cc1.O=C(O)C(=O)Cc1ccccc1Br.O=C(O)C(=O)c1ccccc1
InChIInChI=1S/2C9H7BrO3.C8H6O3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;10-7-4-2-1-3-6(7)5-8(11)9(12)13;9-7(8(10)11)6-4-2-1-3-5-6/h2*1-4H,5H2,(H,12,13);1-5H,(H,10,11)
InChIKeyKEWDMSKYLZAQLR-UHFFFAOYSA-N
XLogP4.24
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.25
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
2-(2-bromophenyl)acetyl bromide
CID 87290551
1-(2-bromophenyl)pentane-2,3-dione
CID 173141263
1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
CID 162856895
4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
1,6-diphenylhexane-1,2,3,4,5-pentone
CID 90108390
4-(4-bromophenyl)-2-oxobutanoic acid
CID 82380544
3-(2-bromophenyl)-1-phenylpropan-1-one
CID 11358208

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid?
The IUPAC name of 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid (CID 159114114) is 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid.
What is the SMILES notation for 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid?
The canonical SMILES for 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid is O=C(O)C(=O)Cc1ccc(Br)cc1.O=C(O)C(=O)Cc1ccccc1Br.O=C(O)C(=O)c1ccccc1.
What is the InChIKey of 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid?
The InChIKey is KEWDMSKYLZAQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7BrO3.C8H6O3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;10-7-4-2-1-3-6(7)5-8(11)9(12)13;9-7(8(10)11)6-4-2-1-3-5-6/h2*1-4H,5H2,(H,12,13);1-5H,(H,10,11).
What are the key properties of 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid?
3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid has a molecular weight of 636.25 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-oxopropanoic acid;3-(4-bromophenyl)-2-oxopropanoic acid;2-oxo-2-phenylacetic acid is sourced from PubChem (CID 159114114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).