(2R)-2-(4-nitrophenyl)oxirane

• ChemBase ID: 4323
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: [O-][N+](=O)c1ccc(cc1)[C@@H]1CO1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)[C@H]1OC1
• InChI: InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1
• InChIKey: YKIUTLHCSNCTDZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-nitrophenyl)oxirane
• IUPAC Traditional name: C8H7NO3
• Synonyms: (R)-2-(4-Nitrophenyl)oxirane; (R)-PARA-NITROSTYRENE OXIDE; (2R)-2-(4-NITROPHENYL)OXIRANE; (R)-4-Nitrostyrene oxide

Database IDs

• PubChem SID: 46507469; 160967755
• PubChem CID: 1237170

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6772488
• LogD (pH = 7.4): 1.6772488
• Log P: 1.6772488
• Molar Refractivity: 42.651 cm^3
• Polarizability: 15.873907 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.8
• LOG S: -2.27
• Solubility (Water): 8.85e-01 g/l

DETAILS

DrugBank - DB04777

Drug information: experimental