3-bromo-2,4-dioxo-4-phenylbutanoic acid

C10H7BrO4 — CID 142761729

IUPAC3-bromo-2,4-dioxo-4-phenylbutanoic acid
SMILESO=C(O)C(=O)C(Br)C(=O)c1ccccc1
InChIInChI=1S/C10H7BrO4/c11-7(9(13)10(14)15)8(12)6-4-2-1-3-5-6/h1-5,7H,(H,14,15)
InChIKeyNWZGGIIBJNBDDP-UHFFFAOYSA-N
MW271.07 g/mol
LogP1.29
Rot. Bonds4

About 3-bromo-2,4-dioxo-4-phenylbutanoic acid

3-bromo-2,4-dioxo-4-phenylbutanoic acid (PubChem CID 142761729) has the molecular formula C10H7BrO4 and a molecular weight of 271.07 g/mol. Its IUPAC name is 3-bromo-2,4-dioxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-bromo-2,4-dioxo-4-phenylbutanoic acid
PubChem CID142761729
Molecular FormulaC10H7BrO4
Molecular Weight271.07 g/mol
Exact Mass269.95
IUPAC Name3-bromo-2,4-dioxo-4-phenylbutanoic acid
SMILESO=C(O)C(=O)C(Br)C(=O)c1ccccc1
InChIInChI=1S/C10H7BrO4/c11-7(9(13)10(14)15)8(12)6-4-2-1-3-5-6/h1-5,7H,(H,14,15)
InChIKeyNWZGGIIBJNBDDP-UHFFFAOYSA-N
XLogP1.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2S)-2-bromo-3-chloro-1-phenylpropan-1-one
CID 98590199
2-bromo-3-oxobutanedioic acid
CID 22997461
(2S,3S)-3-bromo-2-hydroxy-1,3-diphenylpropan-1-one
CID 131847113
2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
CID 177391410
3-bromo-1-phenylbutane-1,2-dione
CID 23455643
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(2-oxo-1,2-diphenylethyl) 2,2-diphenylacetate
CID 2935756
(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4-dioxo-4-phenylbutanoic acid?
The IUPAC name of 3-bromo-2,4-dioxo-4-phenylbutanoic acid (CID 142761729) is 3-bromo-2,4-dioxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-bromo-2,4-dioxo-4-phenylbutanoic acid?
The canonical SMILES for 3-bromo-2,4-dioxo-4-phenylbutanoic acid is O=C(O)C(=O)C(Br)C(=O)c1ccccc1.
What is the InChIKey of 3-bromo-2,4-dioxo-4-phenylbutanoic acid?
The InChIKey is NWZGGIIBJNBDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO4/c11-7(9(13)10(14)15)8(12)6-4-2-1-3-5-6/h1-5,7H,(H,14,15).
What are the key properties of 3-bromo-2,4-dioxo-4-phenylbutanoic acid?
3-bromo-2,4-dioxo-4-phenylbutanoic acid has a molecular weight of 271.07 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4-dioxo-4-phenylbutanoic acid is sourced from PubChem (CID 142761729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).