4-(5-oxopiperazin-2-yl)benzoic acid

C11H12N2O3 — CID 139913294

IUPAC4-(5-oxopiperazin-2-yl)benzoic acid
SMILESO=C1CNC(c2ccc(C(=O)O)cc2)CN1
InChIInChI=1S/C11H12N2O3/c14-10-6-12-9(5-13-10)7-1-3-8(4-2-7)11(15)16/h1-4,9,12H,5-6H2,(H,13,14)(H,15,16)
InChIKeyLOZOSENWDGLBMW-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.15
Rot. Bonds2

About 4-(5-oxopiperazin-2-yl)benzoic acid

4-(5-oxopiperazin-2-yl)benzoic acid (PubChem CID 139913294) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 4-(5-oxopiperazin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-oxopiperazin-2-yl)benzoic acid
PubChem CID139913294
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name4-(5-oxopiperazin-2-yl)benzoic acid
SMILESO=C1CNC(c2ccc(C(=O)O)cc2)CN1
InChIInChI=1S/C11H12N2O3/c14-10-6-12-9(5-13-10)7-1-3-8(4-2-7)11(15)16/h1-4,9,12H,5-6H2,(H,13,14)(H,15,16)
InChIKeyLOZOSENWDGLBMW-UHFFFAOYSA-N
XLogP0.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-oxopiperazin-2-yl)benzoic acid?
The IUPAC name of 4-(5-oxopiperazin-2-yl)benzoic acid (CID 139913294) is 4-(5-oxopiperazin-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-oxopiperazin-2-yl)benzoic acid?
The canonical SMILES for 4-(5-oxopiperazin-2-yl)benzoic acid is O=C1CNC(c2ccc(C(=O)O)cc2)CN1.
What is the InChIKey of 4-(5-oxopiperazin-2-yl)benzoic acid?
The InChIKey is LOZOSENWDGLBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c14-10-6-12-9(5-13-10)7-1-3-8(4-2-7)11(15)16/h1-4,9,12H,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 4-(5-oxopiperazin-2-yl)benzoic acid?
4-(5-oxopiperazin-2-yl)benzoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxopiperazin-2-yl)benzoic acid is sourced from PubChem (CID 139913294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).