1-(3-nitrophenyl)cyclobutan-1-amine

• ChemBase ID: 800515
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C1(CCC1)(N)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C1(N)CCC1
• InChI: InChI=1S/C10H12N2O2/c11-10(5-2-6-10)8-3-1-4-9(7-8)12(13)14/h1,3-4,7H,2,5-6,11H2
• InChIKey: AHUPVYQFZZQKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)cyclobutan-1-amine
• IUPAC Traditional name: 1-(3-nitrophenyl)cyclobutan-1-amine
• Synonyms: 1-(3-NITROPHENYL)CYCLOBUTANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1070695
• LogD (pH = 7.4): -0.109314926
• Log P: 1.8729004
• Molar Refractivity: 52.5537 cm^3
• Polarizability: 20.346485 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%