2-[(2,2-dimethoxyethyl)amino]-5-nitrobenzonitrile

• ChemBase ID: 33934
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: [N+](=O)(c1cc(C#N)c(NCC(OC)OC)cc1)[O-]
• Canonical SMILES: COC(CNc1ccc(cc1C#N)[N+](=O)[O-])OC
• InChI: InChI=1S/C11H13N3O4/c1-17-11(18-2)7-13-10-4-3-9(14(15)16)5-8(10)6-12/h3-5,11,13H,7H2,1-2H3
• InChIKey: XRJYKXAOYLJWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-dimethoxyethyl)amino]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(2,2-dimethoxyethyl)amino]-5-nitrobenzonitrile
• Synonyms: 2-[(2,2-Dimethoxyethyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD09455385
• PubChem SID: 160997241
• PubChem CID: 17221324

CALCULATED PROPERTIES

• Acid pKa: 13.301605
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4740313
• LogD (pH = 7.4): 1.4740309
• Log P: 1.4740313
• Molar Refractivity: 66.1227 cm^3
• Polarizability: 24.007328 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false