5-nitro-1-phenyl-1H-indazol-3-amine

• ChemBase ID: 35140
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n1n(c2c(c1N)cc([N+](=O)[O-])cc2)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(N)nn2c1ccccc1
• InChI: InChI=1S/C13H10N4O2/c14-13-11-8-10(17(18)19)6-7-12(11)16(15-13)9-4-2-1-3-5-9/h1-8H,(H2,14,15)
• InChIKey: INDGFGKXFJXUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1-phenyl-1H-indazol-3-amine
• IUPAC Traditional name: 5-nitro-1-phenylindazol-3-amine
• Synonyms: 5-Nitro-1-phenyl-1H-indazol-3-amine

Database IDs

• MDL Number: MFCD02111866
• PubChem SID: 160998447
• PubChem CID: 24761590

CALCULATED PROPERTIES

• Acid pKa: 18.486567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7833457
• LogD (pH = 7.4): 2.7834566
• Log P: 2.783458
• Molar Refractivity: 73.086 cm^3
• Polarizability: 27.901886 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false