2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid

C10H11BrO4 — CID 105426089

IUPAC2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cc(O)c(O)cc1Br
InChIInChI=1S/C10H11BrO4/c1-10(2,9(14)15)5-3-7(12)8(13)4-6(5)11/h3-4,12-13H,1-2H3,(H,14,15)
InChIKeyBQPMFFCQAPGJGL-UHFFFAOYSA-N
MW275.10 g/mol
LogP2.22
Rot. Bonds2

About 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid

2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid (PubChem CID 105426089) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid
PubChem CID105426089
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cc(O)c(O)cc1Br
InChIInChI=1S/C10H11BrO4/c1-10(2,9(14)15)5-3-7(12)8(13)4-6(5)11/h3-4,12-13H,1-2H3,(H,14,15)
InChIKeyBQPMFFCQAPGJGL-UHFFFAOYSA-N
XLogP2.22
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 52.22
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

2-(2-bromo-4,5-dihydroxyphenyl)-2-fluoropropanoic acid
CID 105426090
2-(5-hydroxy-4-methoxy-2-methylphenyl)-2-methylpropanoic acid
CID 105423410
2-(4-bromo-2-chlorophenyl)-2-methylpropanoic acid
CID 83745261
2-amino-4-(2-carboxypropan-2-yl)-5-hydroxybenzoic acid
CID 121360019
2-[5-(1-fluoroethyl)-2-hydroxyphenyl]-2-methylpropanoic acid
CID 84690452
2-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 83745278
2-(7-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 82502243
2-(2-fluoro-5-methylphenyl)-2-methylpropanoic acid
CID 62394143
2-bromo-2-methylpropanoic acid
CID 159388254
2-(3-bromo-5-chlorophenyl)-2-methylpropanoic acid
CID 83745273
2-bromo-3-(4-bromo-3-hydroxyphenyl)-2-methylbutanoic acid
CID 19767383
5-bromo-2,4-bis(trifluoromethyl)phenol
CID 119013784

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid (CID 105426089) is 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid is CC(C)(C(=O)O)c1cc(O)c(O)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid?
The InChIKey is BQPMFFCQAPGJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-10(2,9(14)15)5-3-7(12)8(13)4-6(5)11/h3-4,12-13H,1-2H3,(H,14,15).
What are the key properties of 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid?
2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid has a molecular weight of 275.10 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dihydroxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 105426089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).