2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetonitrile

• ChemBase ID: 286554
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: c1(C(C#N)N(C)C)c[nH]cc1
• Canonical SMILES: N#CC(c1c[nH]cc1)N(C)C
• InChI: InChI=1S/C8H11N3/c1-11(2)8(5-9)7-3-4-10-6-7/h3-4,6,8,10H,1-2H3
• InChIKey: IIJVWWMUVFDXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetonitrile
• Synonyms: 2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD12964755
• PubChem SID: 180672085
• PubChem CID: 14246752

CALCULATED PROPERTIES

• Acid pKa: 15.368349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6007826
• LogD (pH = 7.4): 0.74031186
• Log P: 0.74241513
• Molar Refractivity: 44.1687 cm^3
• Polarizability: 16.762922 Å^3
• Polar Surface Area: 42.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%