3-(methylamino)oxolane-3-carbonitrile

• ChemBase ID: 248801
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: C1(C#N)(NC)CCOC1
• Canonical SMILES: CNC1(C#N)COCC1
• InChI: InChI=1S/C6H10N2O/c1-8-6(4-7)2-3-9-5-6/h8H,2-3,5H2,1H3
• InChIKey: OKCJTEUGXBKMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)oxolane-3-carbonitrile
• IUPAC Traditional name: 3-(methylamino)oxolane-3-carbonitrile
• Synonyms: 3-(methylamino)oxolane-3-carbonitrile

Database IDs

• MDL Number: MFCD18333629
• PubChem SID: 164304711
• PubChem CID: 63335619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7113666
• LogD (pH = 7.4): -0.5304446
• Log P: -0.5275728
• Molar Refractivity: 33.4072 cm^3
• Polarizability: 13.127866 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.142

Product Information

• Purity: 95%