2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid

C9H9BrO4 — CID 519805

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
SMILESCOc1cc(CC(=O)O)cc(Br)c1O
InChIInChI=1S/C9H9BrO4/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,13H,4H2,1H3,(H,11,12)
InChIKeyRKJWTDZZELJFSC-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.79
Rot. Bonds3

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid

2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid (PubChem CID 519805) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
PubChem CID519805
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
SMILESCOc1cc(CC(=O)O)cc(Br)c1O
InChIInChI=1S/C9H9BrO4/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,13H,4H2,1H3,(H,11,12)
InChIKeyRKJWTDZZELJFSC-UHFFFAOYSA-N
XLogP1.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid
CID 166841013
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid
CID 65058326
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate
CID 55152164
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064262
tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate
CID 170457890
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid (CID 519805) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid is COc1cc(CC(=O)O)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid?
The InChIKey is RKJWTDZZELJFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-14-7-3-5(4-8(11)12)2-6(10)9(7)13/h2-3,13H,4H2,1H3,(H,11,12).
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid has a molecular weight of 261.07 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid is sourced from PubChem (CID 519805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).