2-(4-methyl-2-nitrophenoxy)propanehydrazide

• ChemBase ID: 27191
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: [N+](=O)(c1c(OC(C(=O)NN)C)ccc(c1)C)[O-]
• Canonical SMILES: NNC(=O)C(Oc1ccc(cc1[N+](=O)[O-])C)C
• InChI: InChI=1S/C10H13N3O4/c1-6-3-4-9(8(5-6)13(15)16)17-7(2)10(14)12-11/h3-5,7H,11H2,1-2H3,(H,12,14)
• InChIKey: RPWONXNVBJHLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-nitrophenoxy)propanehydrazide
• IUPAC Traditional name: 2-(4-methyl-2-nitrophenoxy)propanehydrazide
• Synonyms: 2-(4-Methyl-2-nitrophenoxy)propanohydrazide

Database IDs

• CAS Number: 588678-31-3
• MDL Number: MFCD03423125
• PubChem SID: 160990498
• PubChem CID: 3732043

CALCULATED PROPERTIES

• Acid pKa: 11.3601675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2109109
• LogD (pH = 7.4): 1.2122604
• Log P: 1.2123094
• Molar Refractivity: 60.7677 cm^3
• Polarizability: 22.885847 Å^3
• Polar Surface Area: 107.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false