ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate

C11H13BrO5 — CID 171867406

IUPACethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(O)ccc1Br
InChIInChI=1S/C11H13BrO5/c1-2-17-11(16)10(15)9(14)7-5-6(13)3-4-8(7)12/h3-5,9-10,13-15H,2H2,1H3
InChIKeyHNQDVSCUZIDUEE-UHFFFAOYSA-N
MW305.12 g/mol
LogP1.11
Rot. Bonds4

About ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate

ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate (PubChem CID 171867406) has the molecular formula C11H13BrO5 and a molecular weight of 305.12 g/mol. Its IUPAC name is ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
PubChem CID171867406
Molecular FormulaC11H13BrO5
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Nameethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(O)ccc1Br
InChIInChI=1S/C11H13BrO5/c1-2-17-11(16)10(15)9(14)7-5-6(13)3-4-8(7)12/h3-5,9-10,13-15H,2H2,1H3
InChIKeyHNQDVSCUZIDUEE-UHFFFAOYSA-N
XLogP1.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,3-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)propanoate
CID 171865971
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171867216
3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol
CID 170829314
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate
CID 170884939
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
CID 114078036
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate (CID 171867406) is ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc(O)ccc1Br.
What is the InChIKey of ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate?
The InChIKey is HNQDVSCUZIDUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO5/c1-2-17-11(16)10(15)9(14)7-5-6(13)3-4-8(7)12/h3-5,9-10,13-15H,2H2,1H3.
What are the key properties of ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate?
ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate has a molecular weight of 305.12 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171867406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).