4-[(5E)-2-methanehydrazonoyl-5-[(3-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine

• ChemBase ID: 230460
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C\1(=C\c2cc([N+](=O)[O-])ccc2)/C(=C(CC1)/C=N/N)N1CCOCC1
• Canonical SMILES: N/N=C/C1=C(N2CCOCC2)/C(=C/c2cccc(c2)[N+](=O)[O-])/CC1
• InChI: InChI=1S/C17H20N4O3/c18-19-12-15-5-4-14(17(15)20-6-8-24-9-7-20)10-13-2-1-3-16(11-13)21(22)23/h1-3,10-12H,4-9,18H2/b14-10+,19-12+
• InChIKey: UEUQZSGAFRZDFQ-KSDCHOHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5E)-2-methanehydrazonoyl-5-[(3-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine
• IUPAC Traditional name: 4-[(5E)-2-methanehydrazonoyl-5-[(3-nitrophenyl)methylidene]cyclopent-1-en-1-yl]morpholine
• Synonyms: [2-Morpholin-4-yl-3-(3-nitro-benzylidene)-cyclopent-1-enylmethylene]-hydrazine

Database IDs

• MDL Number: MFCD06660651
• PubChem SID: 164286370
• PubChem CID: 9627999

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.66076696
• LogD (pH = 7.4): 1.5822997
• Log P: 1.6251416
• Molar Refractivity: 95.8495 cm^3
• Polarizability: 34.566925 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%