(1R,3S)-2,2-dicyano-3-(pyridin-3-yl)cyclopropane-1-carboxamide

• ChemBase ID: 76772
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: N#CC1([C@@H]([C@H]1c1cnccc1)C(=O)N)C#N
• Canonical SMILES: N#CC1(C#N)[C@@H]([C@H]1C(=O)N)c1cccnc1
• InChI: InChI=1S/C11H8N4O/c12-5-11(6-13)8(9(11)10(14)16)7-2-1-3-15-4-7/h1-4,8-9H,(H2,14,16)/t8-,9+/m1/s1
• InChIKey: AITDDEFWHXCIGF-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-2,2-dicyano-3-(pyridin-3-yl)cyclopropane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-2,2-dicyano-3-(pyridin-3-yl)cyclopropane-1-carboxamide
• Synonyms: (1R,3S)-2,2-Dicyano-3-(pyridin-3-yl)cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD09864826
• PubChem SID: 162041675
• PubChem CID: 1415446

CALCULATED PROPERTIES

• Acid pKa: 7.4507666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0417179
• LogD (pH = 7.4): -0.8103559
• Log P: -0.96099234
• Molar Refractivity: 54.7685 cm^3
• Polarizability: 20.686642 Å^3
• Polar Surface Area: 103.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant