1-(4-hydroxy-3,5-dinitrophenyl)pyrrolidin-2-one

• ChemBase ID: 250662
• Molecular Formular: C10H9N3O6
• Molecular Mass: 267.19496
• Monoisotopic Mass: 267.04913502
• SMILES: c1(c(c([N+](=O)[O-])cc(N2C(=O)CCC2)c1)O)[N+](=O)[O-]
• Canonical SMILES: O=C1CCCN1c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C10H9N3O6/c14-9-2-1-3-11(9)6-4-7(12(16)17)10(15)8(5-6)13(18)19/h4-5,15H,1-3H2
• InChIKey: WWDVYDJZGRUNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3,5-dinitrophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-hydroxy-3,5-dinitrophenyl)pyrrolidin-2-one
• Synonyms: 1-(4-hydroxy-3,5-dinitrophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD00430554
• PubChem SID: 164306572
• PubChem CID: 2249242

CALCULATED PROPERTIES

• Acid pKa: 3.57618
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7071421
• LogD (pH = 7.4): -0.95998114
• Log P: 0.8784283
• Molar Refractivity: 63.5625 cm^3
• Polarizability: 22.79977 Å^3
• Polar Surface Area: 132.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%