2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid

C12H13BrN2O5 — CID 174226781

IUPAC2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)C(c2cc(O)ccc2Br)C1
InChIInChI=1S/C12H13BrN2O5/c13-9-2-1-7(16)5-8(9)10-6-14(11(17)18)3-4-15(10)12(19)20/h1-2,5,10,16H,3-4,6H2,(H,17,18)(H,19,20)
InChIKeyANSLAQNLLRPIIY-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.17
Rot. Bonds1

About 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid

2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid (PubChem CID 174226781) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid
PubChem CID174226781
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)C(c2cc(O)ccc2Br)C1
InChIInChI=1S/C12H13BrN2O5/c13-9-2-1-7(16)5-8(9)10-6-14(11(17)18)3-4-15(10)12(19)20/h1-2,5,10,16H,3-4,6H2,(H,17,18)(H,19,20)
InChIKeyANSLAQNLLRPIIY-UHFFFAOYSA-N
XLogP2.17
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Ditert-butyl 2-[2-bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylate
CID 171446215
2-[2-Bromo-5-(trifluoromethylsulfonyloxy)phenyl]piperazine-1,4-dicarboxylic acid
CID 174226715
4-Bromo-3-((4-(2,2,2-trifluoroethyl)piperazin-1-yl)methyl)phenol
CID 82979313
4-bromo-3-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]phenol
CID 171163835
4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171163907
4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171163908
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171163911
4-bromo-3-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171163912
4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171169274
4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171169275
4-bromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171169282
4-bromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171169283

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid?
The IUPAC name of 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid (CID 174226781) is 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid?
The canonical SMILES for 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid is O=C(O)N1CCN(C(=O)O)C(c2cc(O)ccc2Br)C1.
What is the InChIKey of 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid?
The InChIKey is ANSLAQNLLRPIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-9-2-1-7(16)5-8(9)10-6-14(11(17)18)3-4-15(10)12(19)20/h1-2,5,10,16H,3-4,6H2,(H,17,18)(H,19,20).
What are the key properties of 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid?
2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid has a molecular weight of 345.15 g/mol, XLogP of 2.17, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 174226781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).