2-(1-methyl-1H-pyrrol-2-yl)-2-(morpholin-4-yl)acetonitrile

• ChemBase ID: 118337
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(C(N2CCOCC2)C#N)n(ccc1)C
• Canonical SMILES: N#CC(c1cccn1C)N1CCOCC1
• InChI: InChI=1S/C11H15N3O/c1-13-4-2-3-10(13)11(9-12)14-5-7-15-8-6-14/h2-4,11H,5-8H2,1H3
• InChIKey: KHQGEVFREDKMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)-2-(morpholin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1-methylpyrrol-2-yl)-2-(morpholin-4-yl)acetonitrile
• Synonyms: (1-methyl-1H-pyrrol-2-yl)(morpholin-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD11987060
• PubChem SID: 162098663
• PubChem CID: 20529962

CALCULATED PROPERTIES

• Acid pKa: 14.621606
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6659026
• LogD (pH = 7.4): 0.6675706
• Log P: 0.66759187
• Molar Refractivity: 58.0174 cm^3
• Polarizability: 22.17424 Å^3
• Polar Surface Area: 41.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.416

Product Information

• Purity: 95+%