4-aminooxane-4-carbonitrile

• ChemBase ID: 273672
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: N#CC1(N)CCOCC1
• Canonical SMILES: N#CC1(N)CCOCC1
• InChI: InChI=1S/C6H10N2O/c7-5-6(8)1-3-9-4-2-6/h1-4,8H2
• InChIKey: RNLRIDPDRLEOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminooxane-4-carbonitrile
• IUPAC Traditional name: 4-aminooxane-4-carbonitrile
• Synonyms: 4-aminooxane-4-carbonitrile

Database IDs

• MDL Number: MFCD08234565
• PubChem SID: 164329582
• PubChem CID: 22063291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2830248
• LogD (pH = 7.4): -1.0133647
• Log P: -0.90019345
• Molar Refractivity: 33.498 cm^3
• Polarizability: 13.127866 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.85

Product Information

• Purity: 95%