1-cyanocycloheptyl acetate

• ChemBase ID: 112117
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: CC(=O)OC1(CCCCCC1)C#N
• Canonical SMILES: N#CC1(CCCCCC1)OC(=O)C
• InChI: InChI=1S/C10H15NO2/c1-9(12)13-10(8-11)6-4-2-3-5-7-10/h2-7H2,1H3
• InChIKey: CDDMHDQXVZILGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanocycloheptyl acetate
• IUPAC Traditional name: 1-cyanocycloheptyl acetate
• Synonyms: 1-CYANOCYCLOHEPTYL ACETATE

Database IDs

• CAS Number: 71172-45-7
• PubChem SID: 162098135
• PubChem CID: 51257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9304669
• LogD (pH = 7.4): 1.9304669
• Log P: 1.9304669
• Molar Refractivity: 48.1317 cm^3
• Polarizability: 19.043264 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GU3175000