2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate

C9H8BrO4- — CID 7016572

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
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)/p-1
InChIKeyRKJWTDZZELJFSC-UHFFFAOYSA-M
MW260.06 g/mol
LogP0.46
Rot. Bonds3

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate

2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate (PubChem CID 7016572) has the molecular formula C9H8BrO4- and a molecular weight of 260.06 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
PubChem CID7016572
Molecular FormulaC9H8BrO4-
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
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)/p-1
InChIKeyRKJWTDZZELJFSC-UHFFFAOYSA-M
XLogP0.46
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate
CID 7139453
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate
CID 55152164
tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate
CID 170457890
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400031
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851086
2-bromo-4-[(4-bromo-2-ethylanilino)methyl]-6-methoxyphenol
CID 81287311
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid
CID 65058326
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1224382

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate (CID 7016572) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate is COc1cc(CC(=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate?
The InChIKey is RKJWTDZZELJFSC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate has a molecular weight of 260.06 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate is sourced from PubChem (CID 7016572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).