2-bromo-3-phenylbutanedioic acid

C10H9BrO4 — CID 18967008

IUPAC2-bromo-3-phenylbutanedioic acid
SMILESO=C(O)C(Br)C(C(=O)O)c1ccccc1
InChIInChI=1S/C10H9BrO4/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)(H,14,15)
InChIKeyFKARSZNDGCBLQR-UHFFFAOYSA-N
MW273.08 g/mol
LogP1.70
Rot. Bonds4

About 2-bromo-3-phenylbutanedioic acid

2-bromo-3-phenylbutanedioic acid (PubChem CID 18967008) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 2-bromo-3-phenylbutanedioic acid.

Molecular Properties

Compound Name2-bromo-3-phenylbutanedioic acid
PubChem CID18967008
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name2-bromo-3-phenylbutanedioic acid
SMILESO=C(O)C(Br)C(C(=O)O)c1ccccc1
InChIInChI=1S/C10H9BrO4/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)(H,14,15)
InChIKeyFKARSZNDGCBLQR-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-phenyl-3-sulfanylbutanoic acid
CID 22460484
(2R,3S)-5-oxo-2,3-diphenylpentanoic acid
CID 162406136
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
4-methyl-2,3-diphenylpentanoic acid
CID 13280236
2-cyano-3-phenylbutanedioic acid
CID 24998756
2,3-bis[bromo(phenyl)methyl]-2,3-dihydroxybutanedial
CID 71345208
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2S,3R)-2,3-dibromo-3-(2-bromophenyl)propanoic acid
CID 95858564
2,3-dibromo-3-(2-bromophenyl)propanoic acid
CID 5127524

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-phenylbutanedioic acid?
The IUPAC name of 2-bromo-3-phenylbutanedioic acid (CID 18967008) is 2-bromo-3-phenylbutanedioic acid.
What is the SMILES notation for 2-bromo-3-phenylbutanedioic acid?
The canonical SMILES for 2-bromo-3-phenylbutanedioic acid is O=C(O)C(Br)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-bromo-3-phenylbutanedioic acid?
The InChIKey is FKARSZNDGCBLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)(H,14,15).
What are the key properties of 2-bromo-3-phenylbutanedioic acid?
2-bromo-3-phenylbutanedioic acid has a molecular weight of 273.08 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-phenylbutanedioic acid is sourced from PubChem (CID 18967008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).