2-[(3-methoxypropyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33965
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCCOC)[O-]
• Canonical SMILES: COCCCNc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O3/c1-17-6-2-5-13-11-4-3-10(14(15)16)7-9(11)8-12/h3-4,7,13H,2,5-6H2,1H3
• InChIKey: KNLJAMLDWPTMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxypropyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(3-methoxypropyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(3-Methoxypropyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD08869984
• PubChem SID: 160997272
• PubChem CID: 16379975

CALCULATED PROPERTIES

• Acid pKa: 14.200476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2550883
• LogD (pH = 7.4): 1.2550886
• Log P: 1.2550886
• Molar Refractivity: 65.207 cm^3
• Polarizability: 23.26752 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false