3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid

C10H11BrO4 — CID 170825023

IUPAC3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
SMILESCc1ccc(Br)cc1C(O)C(O)C(=O)O
InChIInChI=1S/C10H11BrO4/c1-5-2-3-6(11)4-7(5)8(12)9(13)10(14)15/h2-4,8-9,12-13H,1H3,(H,14,15)
InChIKeyBAGNZCVWRICWQG-UHFFFAOYSA-N
MW275.10 g/mol
LogP1.24
Rot. Bonds3

About 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid

3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170825023) has the molecular formula C10H11BrO4 and a molecular weight of 275.10 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170825023
Molecular FormulaC10H11BrO4
Molecular Weight275.10 g/mol
Exact Mass273.98
IUPAC Name3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
SMILESCc1ccc(Br)cc1C(O)C(O)C(=O)O
InChIInChI=1S/C10H11BrO4/c1-5-2-3-6(11)4-7(5)8(12)9(13)10(14)15/h2-4,8-9,12-13H,1H3,(H,14,15)
InChIKeyBAGNZCVWRICWQG-UHFFFAOYSA-N
XLogP1.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-methylphenyl)-2-chloroacetic acid
CID 83554540
3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid
CID 170825075
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
CID 171894867
[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
CID 68628751
2-(5-bromo-2-fluorophenyl)-1-(5-bromo-2-methylphenyl)ethanol
CID 115784822
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
CID 116940603
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
1-(5-bromo-2-methylphenyl)-3-ethylpentan-1-ol
CID 115829693
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170823988
1-(5-bromo-2-methylphenyl)octan-1-ol
CID 115783049

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid (CID 170825023) is 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid is Cc1ccc(Br)cc1C(O)C(O)C(=O)O.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is BAGNZCVWRICWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4/c1-5-2-3-6(11)4-7(5)8(12)9(13)10(14)15/h2-4,8-9,12-13H,1H3,(H,14,15).
What are the key properties of 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid?
3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 275.10 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170825023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).