5-nitro-2-[(oxolan-2-ylmethyl)amino]benzonitrile

• ChemBase ID: 33955
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: [N+](=O)(c1cc(C#N)c(NCC2OCCC2)cc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCC1CCCO1)[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O3/c13-7-9-6-10(15(16)17)3-4-12(9)14-8-11-2-1-5-18-11/h3-4,6,11,14H,1-2,5,8H2
• InChIKey: RBERTEQASNFUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(oxolan-2-ylmethyl)amino]benzonitrile
• IUPAC Traditional name: 5-nitro-2-[(oxolan-2-ylmethyl)amino]benzonitrile
• Synonyms: 5-Nitro-2-[(tetrahydrofuran-2-ylmethyl)amino]-benzonitrile

Database IDs

• MDL Number: MFCD06674489
• PubChem SID: 160997262
• PubChem CID: 4780520

CALCULATED PROPERTIES

• Acid pKa: 12.557061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6606934
• LogD (pH = 7.4): 1.6606933
• Log P: 1.6606934
• Molar Refractivity: 67.5528 cm^3
• Polarizability: 24.383696 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false