3-nitro-4-(3-oxopiperazin-1-yl)benzoic acid

• ChemBase ID: 48273
• Molecular Formular: C11H11N3O5
• Molecular Mass: 265.22214
• Monoisotopic Mass: 265.06987047
• SMILES: c1([N+](=O)[O-])c(N2CC(=O)NCC2)ccc(c1)C(=O)O
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C11H11N3O5/c15-10-6-13(4-3-12-10)8-2-1-7(11(16)17)5-9(8)14(18)19/h1-2,5H,3-4,6H2,(H,12,15)(H,16,17)
• InChIKey: HWPSCWCHNVGQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(3-oxopiperazin-1-yl)benzoic acid
• IUPAC Traditional name: 3-nitro-4-(3-oxopiperazin-1-yl)benzoic acid
• Synonyms: 3-Nitro-4-(3-oxo-1-piperazinyl)benzoic acid

Database IDs

• MDL Number: MFCD12445745
• PubChem SID: 162053036
• PubChem CID: 28401138

CALCULATED PROPERTIES

• Acid pKa: 4.33056
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.793947
• LogD (pH = 7.4): -2.538486
• Log P: 0.4020486
• Molar Refractivity: 65.902 cm^3
• Polarizability: 23.712667 Å^3
• Polar Surface Area: 115.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false