2-{[2-(morpholin-4-yl)ethyl]amino}-5-nitrobenzonitrile

• ChemBase ID: 33960
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCN1CCOCC1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCCN1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N4O3/c14-10-11-9-12(17(18)19)1-2-13(11)15-3-4-16-5-7-20-8-6-16/h1-2,9,15H,3-8H2
• InChIKey: HXUJKWJAKUOSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(morpholin-4-yl)ethyl]amino}-5-nitrobenzonitrile
• IUPAC Traditional name: 2-{[2-(morpholin-4-yl)ethyl]amino}-5-nitrobenzonitrile
• Synonyms: 2-[(2-Morpholin-4-ylethyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD06340000
• PubChem SID: 160997267
• PubChem CID: 3991012

CALCULATED PROPERTIES

• Acid pKa: 13.44773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3390997
• LogD (pH = 7.4): 1.0206333
• Log P: 1.0422484
• Molar Refractivity: 76.3917 cm^3
• Polarizability: 27.743334 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false