3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid

C11H13BrO4 — CID 170825075

IUPAC3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid
SMILESCc1cc(Br)cc(C)c1C(O)C(O)C(=O)O
InChIInChI=1S/C11H13BrO4/c1-5-3-7(12)4-6(2)8(5)9(13)10(14)11(15)16/h3-4,9-10,13-14H,1-2H3,(H,15,16)
InChIKeyZWFOJCPOZLXWJF-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.54
Rot. Bonds3

About 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid

3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170825075) has the molecular formula C11H13BrO4 and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170825075
Molecular FormulaC11H13BrO4
Molecular Weight289.13 g/mol
Exact Mass288.00
IUPAC Name3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid
SMILESCc1cc(Br)cc(C)c1C(O)C(O)C(=O)O
InChIInChI=1S/C11H13BrO4/c1-5-3-7(12)4-6(2)8(5)9(13)10(14)11(15)16/h3-4,9-10,13-14H,1-2H3,(H,15,16)
InChIKeyZWFOJCPOZLXWJF-UHFFFAOYSA-N
XLogP1.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170825023
(4-bromo-2,6-dimethylphenyl)methanediol
CID 21336315
2-(5-bromo-2-fluoro-3-methylphenyl)-2-hydroxyacetic acid
CID 83403424
3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid
CID 170825091
2,5-dibromo-3-methylbenzoic acid
CID 11850381
methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171864012
1-(4-bromo-2,6-dimethylphenyl)ethyl carbamate
CID 174572211
3-(2,6-difluoro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825291
3-(6-chloro-4-methyl-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823685
(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965677
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid (CID 170825075) is 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid is Cc1cc(Br)cc(C)c1C(O)C(O)C(=O)O.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is ZWFOJCPOZLXWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-5-3-7(12)4-6(2)8(5)9(13)10(14)11(15)16/h3-4,9-10,13-14H,1-2H3,(H,15,16).
What are the key properties of 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid?
3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 289.13 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170825075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).