3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid

C12H13BrO4 — CID 117484779

IUPAC3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1c(Br)ccc(O)c1O)C1CC1
InChIInChI=1S/C12H13BrO4/c13-8-3-4-9(14)12(17)11(8)7(5-10(15)16)6-1-2-6/h3-4,6-7,14,17H,1-2,5H2,(H,15,16)
InChIKeyGYLOHWGYHVYHIC-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.83
Rot. Bonds4

About 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid

3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117484779) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid
PubChem CID117484779
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1c(Br)ccc(O)c1O)C1CC1
InChIInChI=1S/C12H13BrO4/c13-8-3-4-9(14)12(17)11(8)7(5-10(15)16)6-1-2-6/h3-4,6-7,14,17H,1-2,5H2,(H,15,16)
InChIKeyGYLOHWGYHVYHIC-UHFFFAOYSA-N
XLogP2.83
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.83
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

Methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate
CID 71579762
(2,3-Dibromo-4,5-dihydroxyphenyl)acetic acid
CID 54589805
3-(2,3-Dihydroxyphenyl)butyric acid
CID 134353
2-(2-Bromo-4,5-dihydroxyphenyl)-3-phosphonopropanoic acid
CID 172440200
2-(2-Bromo-5-hydroxyphenyl)acetic acid
CID 57257821
3-(5-Bromo-2-hydroxy-4-propan-2-ylphenyl)propanoic acid
CID 102100748
(s)-3-(2,3-Dihydroxyphenyl)butanoic acid
CID 129688487
3-(2-Bromo-3-fluoro-6-hydroxyphenyl)-2-methylpropanoic acid
CID 83904461
3-(2-Bromo-3-fluoro-6-hydroxyphenyl)butanoic acid
CID 83904463
2-(6-Bromo-4-fluoro-2,3-dihydroxyphenyl)acetic acid
CID 84060998
2-(5-Bromo-4-fluoro-2,3-dihydroxyphenyl)acetic acid
CID 84061001
3-(6-Bromo-3-fluoro-2-hydroxyphenyl)butanoic acid
CID 84061928

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid (CID 117484779) is 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid is O=C(O)CC(c1c(Br)ccc(O)c1O)C1CC1.
What is the InChIKey of 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is GYLOHWGYHVYHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c13-8-3-4-9(14)12(17)11(8)7(5-10(15)16)6-1-2-6/h3-4,6-7,14,17H,1-2,5H2,(H,15,16).
What are the key properties of 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid?
3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,3-dihydroxyphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117484779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).