3-bromo-3-(3-bromophenyl)propanoic acid

C9H8Br2O2 — CID 11150960

IUPAC3-bromo-3-(3-bromophenyl)propanoic acid
SMILESO=C(O)CC(Br)c1cccc(Br)c1
InChIInChI=1S/C9H8Br2O2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyQLFDGVHELYBPOG-UHFFFAOYSA-N
MW307.97 g/mol
LogP3.36
Rot. Bonds3

About 3-bromo-3-(3-bromophenyl)propanoic acid

3-bromo-3-(3-bromophenyl)propanoic acid (PubChem CID 11150960) has the molecular formula C9H8Br2O2 and a molecular weight of 307.97 g/mol. Its IUPAC name is 3-bromo-3-(3-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-bromo-3-(3-bromophenyl)propanoic acid
PubChem CID11150960
Molecular FormulaC9H8Br2O2
Molecular Weight307.97 g/mol
Exact Mass305.89
IUPAC Name3-bromo-3-(3-bromophenyl)propanoic acid
SMILESO=C(O)CC(Br)c1cccc(Br)c1
InChIInChI=1S/C9H8Br2O2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyQLFDGVHELYBPOG-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
3-bromo-3-(3-iodophenyl)propanoic acid
CID 57067550
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CID 139746673
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
4-(3-bromophenyl)-4-chlorobutanoic acid
CID 103440218
2-(3-bromophenyl)pentanedioic acid
CID 82160246
3-[1-(3-bromophenyl)propyl-ethylamino]butanoic acid
CID 114079264
2-bromo-2-(3-bromophenyl)acetyl chloride
CID 18951135
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
3-(3-bromophenyl)-4-oxo-4-pyridin-2-ylbutanoic acid
CID 84609688
(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-(3-bromophenyl)propanoic acid?
The IUPAC name of 3-bromo-3-(3-bromophenyl)propanoic acid (CID 11150960) is 3-bromo-3-(3-bromophenyl)propanoic acid.
What is the SMILES notation for 3-bromo-3-(3-bromophenyl)propanoic acid?
The canonical SMILES for 3-bromo-3-(3-bromophenyl)propanoic acid is O=C(O)CC(Br)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-3-(3-bromophenyl)propanoic acid?
The InChIKey is QLFDGVHELYBPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5H2,(H,12,13).
What are the key properties of 3-bromo-3-(3-bromophenyl)propanoic acid?
3-bromo-3-(3-bromophenyl)propanoic acid has a molecular weight of 307.97 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(3-bromophenyl)propanoic acid is sourced from PubChem (CID 11150960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).