2,3-dibromo-3-phenylpropanoic acid

C9H8Br2O2 — CID 22705

IUPAC2,3-dibromo-3-phenylpropanoic acid
SMILESO=C(O)C(Br)C(Br)c1ccccc1
InChIInChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
InChIKeyFXJWTHBNVZNQQP-UHFFFAOYSA-N
MW307.97 g/mol
LogP2.97
Rot. Bonds3

About 2,3-dibromo-3-phenylpropanoic acid

2,3-dibromo-3-phenylpropanoic acid (PubChem CID 22705) has the molecular formula C9H8Br2O2 and a molecular weight of 307.97 g/mol. Its IUPAC name is 2,3-dibromo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2,3-dibromo-3-phenylpropanoic acid
PubChem CID22705
Molecular FormulaC9H8Br2O2
Molecular Weight307.97 g/mol
Exact Mass305.89
IUPAC Name2,3-dibromo-3-phenylpropanoic acid
SMILESO=C(O)C(Br)C(Br)c1ccccc1
InChIInChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
InChIKeyFXJWTHBNVZNQQP-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-dibromo-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-phenylpropanoic acid?
The IUPAC name of 2,3-dibromo-3-phenylpropanoic acid (CID 22705) is 2,3-dibromo-3-phenylpropanoic acid.
What is the SMILES notation for 2,3-dibromo-3-phenylpropanoic acid?
The canonical SMILES for 2,3-dibromo-3-phenylpropanoic acid is O=C(O)C(Br)C(Br)c1ccccc1.
What is the InChIKey of 2,3-dibromo-3-phenylpropanoic acid?
The InChIKey is FXJWTHBNVZNQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13).
What are the key properties of 2,3-dibromo-3-phenylpropanoic acid?
2,3-dibromo-3-phenylpropanoic acid has a molecular weight of 307.97 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-phenylpropanoic acid is sourced from PubChem (CID 22705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).