1-(3-nitrophenyl)cyclopropan-1-amine

• ChemBase ID: 799075
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C1(CC1)(N)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C1(N)CC1
• InChI: InChI=1S/C9H10N2O2/c10-9(4-5-9)7-2-1-3-8(6-7)11(12)13/h1-3,6H,4-5,10H2
• InChIKey: GMWGOMYPACTHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)cyclopropan-1-amine
• IUPAC Traditional name: 1-(3-nitrophenyl)cyclopropan-1-amine
• Synonyms: 1-(3-nitrophenyl)cyclopropanamine

Database IDs

• CAS Number: 1211595-50-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5168303
• LogD (pH = 7.4): -0.33655086
• Log P: 1.4283317
• Molar Refractivity: 47.9527 cm^3
• Polarizability: 18.509403 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%