3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid

C12H13BrO5 — CID 134656260

IUPAC3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(O)C(=O)O)cc1CBr
InChIInChI=1S/C12H13BrO5/c13-6-9-5-8(11(16)12(17)18)2-1-7(9)3-4-10(14)15/h1-2,5,11,16H,3-4,6H2,(H,14,15)(H,17,18)
InChIKeyNYRKEWPQNFHYOL-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.72
Rot. Bonds6

About 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid

3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid (PubChem CID 134656260) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
PubChem CID134656260
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(O)C(=O)O)cc1CBr
InChIInChI=1S/C12H13BrO5/c13-6-9-5-8(11(16)12(17)18)2-1-7(9)3-4-10(14)15/h1-2,5,11,16H,3-4,6H2,(H,14,15)(H,17,18)
InChIKeyNYRKEWPQNFHYOL-UHFFFAOYSA-N
XLogP1.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656278
2-[4-(bromomethyl)-3-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656277
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
CID 118808140
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740698
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
3-[2-[carboxy(hydroxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 118813803
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid
CID 118841930
2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135740762
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid (CID 134656260) is 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C(O)C(=O)O)cc1CBr.
What is the InChIKey of 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid?
The InChIKey is NYRKEWPQNFHYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c13-6-9-5-8(11(16)12(17)18)2-1-7(9)3-4-10(14)15/h1-2,5,11,16H,3-4,6H2,(H,14,15)(H,17,18).
What are the key properties of 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid?
3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid has a molecular weight of 317.14 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 134656260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).