methyl 2-(3-methyl-5-nitro-1H-indazol-1-yl)acetate

• ChemBase ID: 243217
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: n1(nc(c2c1ccc([N+](=O)[O-])c2)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1nc(c2c1ccc(c2)[N+](=O)[O-])C
• InChI: InChI=1S/C11H11N3O4/c1-7-9-5-8(14(16)17)3-4-10(9)13(12-7)6-11(15)18-2/h3-5H,6H2,1-2H3
• InChIKey: WYTJXQIZXYUPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-methyl-5-nitro-1H-indazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-methyl-5-nitroindazol-1-yl)acetate
• Synonyms: methyl 2-(3-methyl-5-nitro-1H-indazol-1-yl)acetate

Database IDs

• MDL Number: MFCD22578624
• PubChem SID: 164299127
• PubChem CID: 71757202

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.115179
• LogD (pH = 7.4): 1.1152151
• Log P: 1.1152154
• Molar Refractivity: 74.059 cm^3
• Polarizability: 24.59699 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%