1-(2-nitrophenyl)cyclopropan-1-amine

• ChemBase ID: 806847
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: NC1(CC1)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C1(N)CC1
• InChI: InChI=1S/C9H10N2O2/c10-9(5-6-9)7-3-1-2-4-8(7)11(12)13/h1-4H,5-6,10H2
• InChIKey: ZCYDXTRIRKXKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)cyclopropan-1-amine
• IUPAC Traditional name: 1-(2-nitrophenyl)cyclopropan-1-amine
• Synonyms: 1-(2-NITRO-PHENYL)-CYCLOPROPYLAMINE

Database IDs

• CAS Number: 886366-59-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4424664
• LogD (pH = 7.4): -0.050314352
• Log P: 1.4283317
• Molar Refractivity: 47.9527 cm^3
• Polarizability: 18.509794 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%