sodium 2-cyanocyclopent-1-en-1-aminide

• ChemBase ID: 256257
• Molecular Formular: C6H7N2Na
• Molecular Mass: 130.12295
• Monoisotopic Mass: 130.05069252
• SMILES: C1(=C([NH-])CCC1)C#N.[Na+]
• Canonical SMILES: N#CC1=C([NH-])CCC1.[Na+]
• InChI: InChI=1S/C6H7N2.Na/c7-4-5-2-1-3-6(5)8;/h8H,1-3H2;/q-1;+1
• InChIKey: BQBYFOOAPOIJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-cyanocyclopent-1-en-1-aminide
• IUPAC Traditional name: sodium 2-cyanocyclopent-1-en-1-aminide
• Synonyms: sodium 2-cyanocyclopent-1-en-1-aminide

Database IDs

• MDL Number: MFCD10686827
• PubChem SID: 164312167
• PubChem CID: 43424024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0544166
• LogD (pH = 7.4): 0.05662754
• Log P: 0.0566558
• Molar Refractivity: 31.1464 cm^3
• Polarizability: 11.501137 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.137

Product Information

• Purity: 95%