[1-(2-nitrobenzoyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 271942
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: C(=O)(c1c([N+](=O)[O-])cccc1)N1C(CO)CCC1
• Canonical SMILES: OCC1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O4/c15-8-9-4-3-7-13(9)12(16)10-5-1-2-6-11(10)14(17)18/h1-2,5-6,9,15H,3-4,7-8H2
• InChIKey: WSNWTEDNJVCMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methanol
• Synonyms: {1-[(2-nitrophenyl)carbonyl]pyrrolidin-2-yl}methanol

Database IDs

• MDL Number: MFCD13484031
• PubChem SID: 164327852
• PubChem CID: 13567434

CALCULATED PROPERTIES

• Acid pKa: 15.093876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98668486
• LogD (pH = 7.4): 0.9866849
• Log P: 0.986685
• Molar Refractivity: 65.758 cm^3
• Polarizability: 24.206482 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.704

Product Information

• Purity: 95%