1-(3-nitrophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 799065
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: C1(CC1)(C#N)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: N#CC1(CC1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O2/c11-7-10(4-5-10)8-2-1-3-9(6-8)12(13)14/h1-3,6H,4-5H2
• InChIKey: LSHKUHMETFGZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(3-nitrophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(3-nitrophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-69-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.244202
• LogD (pH = 7.4): 2.244202
• Log P: 2.244202
• Molar Refractivity: 49.9387 cm^3
• Polarizability: 18.686949 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%