2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33957
• Molecular Formular: C15H11N3O4
• Molecular Mass: 297.26554
• Monoisotopic Mass: 297.07495585
• SMILES: [N+](=O)(c1cc(C#N)c(NCc2cc3c(OCO3)cc2)cc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCc1ccc2c(c1)OCO2)[N+](=O)[O-]
• InChI: InChI=1S/C15H11N3O4/c16-7-11-6-12(18(19)20)2-3-13(11)17-8-10-1-4-14-15(5-10)22-9-21-14/h1-6,17H,8-9H2
• InChIKey: LTXFNSHURXROKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04502888
• PubChem SID: 160997264
• PubChem CID: 7949112

CALCULATED PROPERTIES

• Acid pKa: 12.543841
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5898108
• LogD (pH = 7.4): 2.5898108
• Log P: 2.5898108
• Molar Refractivity: 79.6776 cm^3
• Polarizability: 29.108765 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false