(1-amino-2-chloroethylidene)amino 5-nitrofuran-2-carboxylate

• ChemBase ID: 85898
• Molecular Formular: C7H6ClN3O5
• Molecular Mass: 247.59264
• Monoisotopic Mass: 246.99959799
• SMILES: [N+](=O)(c1ccc(o1)C(=O)O/N=C(\N)/CCl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)C(=O)O/N=C(/CCl)\N
• InChI: InChI=1S/C7H6ClN3O5/c8-3-5(9)10-16-7(12)4-1-2-6(15-4)11(13)14/h1-2H,3H2,(H2,9,10)
• InChIKey: ALIBWHLCRLFOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 5-nitrofuran-2-carboxylate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 5-nitrofuran-2-carboxylate
• Synonyms: O1-[(5-nitro-2-furyl)carbonyl]-2-chloroethanehydroximamide

Database IDs

• MDL Number: MFCD00176957
• PubChem SID: 162073014
• PubChem CID: 6289172

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86013657
• LogD (pH = 7.4): 0.8602892
• Log P: 0.8602912
• Molar Refractivity: 51.9538 cm^3
• Polarizability: 19.48339 Å^3
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true