1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid

C11H11BrO4 — CID 117462709

IUPAC1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(Br)ccc(O)c2O)CCC1
InChIInChI=1S/C11H11BrO4/c12-6-2-3-7(13)9(14)8(6)11(10(15)16)4-1-5-11/h2-3,13-14H,1,4-5H2,(H,15,16)
InChIKeyCFTVNOAVXMOTCB-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.37
Rot. Bonds2

About 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid

1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117462709) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117462709
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(Br)ccc(O)c2O)CCC1
InChIInChI=1S/C11H11BrO4/c12-6-2-3-7(13)9(14)8(6)11(10(15)16)4-1-5-11/h2-3,13-14H,1,4-5H2,(H,15,16)
InChIKeyCFTVNOAVXMOTCB-UHFFFAOYSA-N
XLogP2.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-fluoro-5,6-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117490227
1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388633
1-(6-bromo-2,3-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117478644
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914
1-(6-bromo-2-hydroxy-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117462781
1-[2,3-dihydroxy-6-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117489484
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(5-bromo-2,3-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492028
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492029
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117321649
1-(3-bromo-2-fluoro-4-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466688
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid (CID 117462709) is 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2c(Br)ccc(O)c2O)CCC1.
What is the InChIKey of 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is CFTVNOAVXMOTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c12-6-2-3-7(13)9(14)8(6)11(10(15)16)4-1-5-11/h2-3,13-14H,1,4-5H2,(H,15,16).
What are the key properties of 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid?
1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 287.11 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydroxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117462709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).