3-bromo-2,6-dihydroxy-4-methoxybenzoic acid

C8H7BrO5 — CID 139704344

IUPAC3-bromo-2,6-dihydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(O)c1Br
InChIInChI=1S/C8H7BrO5/c1-14-4-2-3(10)5(8(12)13)7(11)6(4)9/h2,10-11H,1H3,(H,12,13)
InChIKeyITYAPEXQQZYNAN-UHFFFAOYSA-N
MW263.04 g/mol
LogP1.57
Rot. Bonds2

About 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid

3-bromo-2,6-dihydroxy-4-methoxybenzoic acid (PubChem CID 139704344) has the molecular formula C8H7BrO5 and a molecular weight of 263.04 g/mol. Its IUPAC name is 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-2,6-dihydroxy-4-methoxybenzoic acid
PubChem CID139704344
Molecular FormulaC8H7BrO5
Molecular Weight263.04 g/mol
Exact Mass261.95
IUPAC Name3-bromo-2,6-dihydroxy-4-methoxybenzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(O)c1Br
InChIInChI=1S/C8H7BrO5/c1-14-4-2-3(10)5(8(12)13)7(11)6(4)9/h2,10-11H,1H3,(H,12,13)
InChIKeyITYAPEXQQZYNAN-UHFFFAOYSA-N
XLogP1.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-ethyl-6-hydroxy-5-methoxybenzoic acid
CID 84714045
2,6-difluoro-3-hydroxy-5-methoxybenzoic acid
CID 18444822
CID 163595515
CID 163595515
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid
CID 88808790
2-bromo-6-methoxy-4-methylbenzoic acid
CID 84802763
4-bromo-3,5-dimethoxyphenol
CID 14339099
(E)-1-(3-bromo-6-hydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 11111982
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383
6-amino-2-hydroxy-3,4-dimethoxybenzoic acid
CID 84782545
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid
CID 117466574

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid?
The IUPAC name of 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid (CID 139704344) is 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid?
The canonical SMILES for 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid is COc1cc(O)c(C(=O)O)c(O)c1Br.
What is the InChIKey of 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid?
The InChIKey is ITYAPEXQQZYNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO5/c1-14-4-2-3(10)5(8(12)13)7(11)6(4)9/h2,10-11H,1H3,(H,12,13).
What are the key properties of 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid?
3-bromo-2,6-dihydroxy-4-methoxybenzoic acid has a molecular weight of 263.04 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dihydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 139704344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).