4-[(E)-2-(3-nitrophenyl)diazen-1-yl]morpholine

• ChemBase ID: 15966
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: C1CN(CCO1)/N=N/c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)/N=N/N1CCOCC1
• InChI: InChI=1S/C10H12N4O3/c15-14(16)10-3-1-2-9(8-10)11-12-13-4-6-17-7-5-13/h1-3,8H,4-7H2/b12-11+
• InChIKey: RBHSPYCALQCWNC-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(3-nitrophenyl)diazen-1-yl]morpholine
• IUPAC Traditional name: 4-[(E)-2-(3-nitrophenyl)diazen-1-yl]morpholine
• Synonyms: 4-[(3-Nitrophenyl)azo]-morpholine

Database IDs

• CAS Number: 861095-37-6
• MDL Number: MFCD06656500
• PubChem SID: 160979273
• PubChem CID: 26188725

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.088283
• LogD (pH = 7.4): 2.088283
• Log P: 2.088283
• Molar Refractivity: 65.1953 cm^3
• Polarizability: 22.693542 Å^3
• Polar Surface Area: 83.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%