4-methylmorpholine-2-carbonitrile

• ChemBase ID: 284170
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: N#CC1OCCN(C1)C
• Canonical SMILES: CN1CC(OCC1)C#N
• InChI: InChI=1S/C6H10N2O/c1-8-2-3-9-6(4-7)5-8/h6H,2-3,5H2,1H3
• InChIKey: IBCPDVSPWGQWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylmorpholine-2-carbonitrile
• IUPAC Traditional name: 4-methylmorpholine-2-carbonitrile
• Synonyms: 4-methylmorpholine-2-carbonitrile

Database IDs

• CAS Number: 1196152-74-5
• MDL Number: MFCD13190418
• PubChem SID: 180669701
• PubChem CID: 54595892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3585152
• LogD (pH = 7.4): -0.281518
• Log P: -0.28044254
• Molar Refractivity: 33.8718 cm^3
• Polarizability: 13.127866 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.481

Product Information

• Purity: 95%; 98%