6-amino-2H-1,3-benzodioxole-5-carbonitrile

• ChemBase ID: 76674
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: N#Cc1c(cc2c(c1)OCO2)N
• Canonical SMILES: N#Cc1cc2OCOc2cc1N
• InChI: InChI=1S/C8H6N2O2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,4,10H2
• InChIKey: WHSLUSAPNOCFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2H-1,3-benzodioxole-5-carbonitrile
• IUPAC Traditional name: 6-amino-2H-1,3-benzodioxole-5-carbonitrile
• Synonyms: 6-Amino-1,3-benzodioxol-5-yl cyanide; 6-Amino-1,3-benzodioxole-5-carbonitrile

Database IDs

• MDL Number: MFCD03768186
• PubChem SID: 162041578
• PubChem CID: 687979

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6233284
• LogD (pH = 7.4): 0.6236455
• Log P: 0.62364954
• Molar Refractivity: 42.2469 cm^3
• Polarizability: 15.796726 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant