1-(methylamino)cyclobutane-1-carbonitrile

• ChemBase ID: 263224
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: N#CC1(NC)CCC1
• Canonical SMILES: CNC1(CCC1)C#N
• InChI: InChI=1S/C6H10N2/c1-8-6(5-7)3-2-4-6/h8H,2-4H2,1H3
• InChIKey: JTAPOORUPPEREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(methylamino)cyclobutane-1-carbonitrile
• Synonyms: 1-(methylamino)cyclobutane-1-carbonitrile

Database IDs

• MDL Number: MFCD11649814
• PubChem SID: 164319134
• PubChem CID: 23362267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.027657663
• LogD (pH = 7.4): 0.46930304
• Log P: 0.48133406
• Molar Refractivity: 31.6093 cm^3
• Polarizability: 12.41968 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.228

Product Information

• Purity: 95%