2-(morpholin-4-yl)-2,3-dihydro-1H-indene-2-carbonitrile

• ChemBase ID: 288736
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: N#CC1(N2CCOCC2)Cc2c(cccc2)C1
• Canonical SMILES: N#CC1(Cc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C14H16N2O/c15-11-14(16-5-7-17-8-6-16)9-12-3-1-2-4-13(12)10-14/h1-4H,5-10H2
• InChIKey: QPJQOTYWWDHOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2,3-dihydro-1H-indene-2-carbonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)-1,3-dihydroindene-2-carbonitrile
• Synonyms: 2-Morpholino-2,3-dihydro-1H-indene-2-carbonitrile

Database IDs

• CAS Number: 1157501-77-3
• PubChem SID: 180674267
• PubChem CID: 43809143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8353906
• LogD (pH = 7.4): 1.8483702
• Log P: 1.8485383
• Molar Refractivity: 66.5137 cm^3
• Polarizability: 25.659998 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%