3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid

C10H11BrO3 — CID 134622122

IUPAC3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Br)c(CO)c1
InChIInChI=1S/C10H11BrO3/c11-9-3-1-7(2-4-10(13)14)5-8(9)6-12/h1,3,5,12H,2,4,6H2,(H,13,14)
InChIKeyPGDBWDBXRSZQID-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.96
Rot. Bonds4

About 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid

3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid (PubChem CID 134622122) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
PubChem CID134622122
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Br)c(CO)c1
InChIInChI=1S/C10H11BrO3/c11-9-3-1-7(2-4-10(13)14)5-8(9)6-12/h1,3,5,12H,2,4,6H2,(H,13,14)
InChIKeyPGDBWDBXRSZQID-UHFFFAOYSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
CID 84710394
1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone
CID 118573514
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 12646159
3-(3-bromo-4-cyclopentylphenyl)propanoic acid
CID 117478585
3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621767
2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid
CID 134627858
3-(2-bromo-5-cyanophenyl)propanoic acid
CID 130822902
3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
CID 71215134
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid (CID 134622122) is 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(Br)c(CO)c1.
What is the InChIKey of 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid?
The InChIKey is PGDBWDBXRSZQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c11-9-3-1-7(2-4-10(13)14)5-8(9)6-12/h1,3,5,12H,2,4,6H2,(H,13,14).
What are the key properties of 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid?
3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid has a molecular weight of 259.10 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 134622122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).