3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid

C10H9BrO6 — CID 170825091

IUPAC3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(O)C(O)C(=O)O)c1
InChIInChI=1S/C10H9BrO6/c11-6-2-4(1-5(3-6)9(14)15)7(12)8(13)10(16)17/h1-3,7-8,12-13H,(H,14,15)(H,16,17)
InChIKeyKCFJVVLIEFLRGY-UHFFFAOYSA-N
MW305.08 g/mol
LogP0.63
Rot. Bonds4

About 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid

3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid (PubChem CID 170825091) has the molecular formula C10H9BrO6 and a molecular weight of 305.08 g/mol. Its IUPAC name is 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid
PubChem CID170825091
Molecular FormulaC10H9BrO6
Molecular Weight305.08 g/mol
Exact Mass303.96
IUPAC Name3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(O)C(O)C(=O)O)c1
InChIInChI=1S/C10H9BrO6/c11-6-2-4(1-5(3-6)9(14)15)7(12)8(13)10(16)17/h1-3,7-8,12-13H,(H,14,15)(H,16,17)
InChIKeyKCFJVVLIEFLRGY-UHFFFAOYSA-N
XLogP0.63
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518
3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid
CID 131080638
3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid
CID 170825075
2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
CID 170820725
2-amino-3-(3-bromo-5-fluorophenyl)-3-hydroxypropanoic acid
CID 130641311
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-diol
CID 139745260
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzoic acid
CID 170828294
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818309
ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171867382
5-[(R)-amino(carboxy)methyl]benzene-1,3-dicarboxylic acid
CID 100919095

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid?
The IUPAC name of 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid (CID 170825091) is 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid is O=C(O)c1cc(Br)cc(C(O)C(O)C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid?
The InChIKey is KCFJVVLIEFLRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO6/c11-6-2-4(1-5(3-6)9(14)15)7(12)8(13)10(16)17/h1-3,7-8,12-13H,(H,14,15)(H,16,17).
What are the key properties of 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid?
3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid has a molecular weight of 305.08 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid is sourced from PubChem (CID 170825091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).