cyclopropyl(3-nitrophenyl)methanone

• ChemBase ID: 293478
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: O=C(C1CC1)c1cccc([N+](=O)[O-])c1
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])C1CC1
• InChI: InChI=1S/C10H9NO3/c12-10(7-4-5-7)8-2-1-3-9(6-8)11(13)14/h1-3,6-7H,4-5H2
• InChIKey: SPBSPZKRZGRRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(3-nitrophenyl)methanone
• IUPAC Traditional name: cyclopropyl(3-nitrophenyl)methanone
• Synonyms: Cyclopropyl(3-nitrophenyl)methanone; Cyclopropyl-(3-nitro-phenyl)-methanone

Database IDs

• CAS Number: 5680-51-3
• MDL Number: MFCD04114344
• PubChem SID: 180679009
• PubChem CID: 297630

CALCULATED PROPERTIES

• Acid pKa: 17.322369
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2506738
• LogD (pH = 7.4): 2.2506738
• Log P: 2.2506738
• Molar Refractivity: 50.1805 cm^3
• Polarizability: 18.908436 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%