(E)-1-(morpholin-4-yl)-2-nitroethen-1-amine

• ChemBase ID: 264363
• Molecular Formular: C6H11N3O3
• Molecular Mass: 173.16984
• Monoisotopic Mass: 173.08004123
• SMILES: C(=C(\N1CCOCC1)/N)/[N+](=O)[O-]
• Canonical SMILES: N/C(=C\[N+](=O)[O-])/N1CCOCC1
• InChI: InChI=1S/C6H11N3O3/c7-6(5-9(10)11)8-1-3-12-4-2-8/h5H,1-4,7H2/b6-5+
• InChIKey: KYWOXJAUDNZQRA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1-(morpholin-4-yl)-2-nitroethen-1-amine
• IUPAC Traditional name: (E)-1-(morpholin-4-yl)-2-nitroethenamine
• Synonyms: 1-(morpholin-4-yl)-2-nitroethen-1-amine

Database IDs

• MDL Number: MFCD14705597
• PubChem SID: 164320273
• PubChem CID: 13567127

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46603027
• LogD (pH = 7.4): -0.4653643
• Log P: -0.4653558
• Molar Refractivity: 51.9948 cm^3
• Polarizability: 15.821468 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): -1.74

Product Information

• Purity: 95%