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

• ChemBase ID: 240896
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: c1(C(C#N)N(C)C)[nH]ccc1
• Canonical SMILES: N#CC(c1ccc[nH]1)N(C)C
• InChI: InChI=1S/C8H11N3/c1-11(2)8(6-9)7-4-3-5-10-7/h3-5,8,10H,1-2H3
• InChIKey: WKQHSDZQLQQWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12964756
• PubChem SID: 164296806
• PubChem CID: 14246751

CALCULATED PROPERTIES

• Acid pKa: 14.718766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6079881
• LogD (pH = 7.4): 0.66168684
• Log P: 0.6624163
• Molar Refractivity: 44.0462 cm^3
• Polarizability: 16.764032 Å^3
• Polar Surface Area: 42.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.05

Product Information

• Purity: 95%