5-(4-methyl-2-nitrophenoxymethyl)furan-2-carbohydrazide

• ChemBase ID: 27320
• Molecular Formular: C13H13N3O5
• Molecular Mass: 291.25942
• Monoisotopic Mass: 291.08552053
• SMILES: [N+](=O)(c1c(OCc2oc(C(=O)NN)cc2)ccc(c1)C)[O-]
• Canonical SMILES: NNC(=O)c1ccc(o1)COc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C13H13N3O5/c1-8-2-4-11(10(6-8)16(18)19)20-7-9-3-5-12(21-9)13(17)15-14/h2-6H,7,14H2,1H3,(H,15,17)
• InChIKey: BIJRFEXFCDQNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-2-nitrophenoxymethyl)furan-2-carbohydrazide
• IUPAC Traditional name: 5-(4-methyl-2-nitrophenoxymethyl)furan-2-carbohydrazide
• Synonyms: 5-[(4-Methyl-2-nitrophenoxy)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD02253812
• PubChem SID: 160990627
• PubChem CID: 726922

CALCULATED PROPERTIES

• Acid pKa: 11.896408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.527384
• LogD (pH = 7.4): 1.5278473
• Log P: 1.5278656
• Molar Refractivity: 75.3306 cm^3
• Polarizability: 27.327648 Å^3
• Polar Surface Area: 123.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false