2,3,3-trichloro-1-(3-chloro-5-nitro-1H-indazol-1-yl)prop-2-en-1-one

• ChemBase ID: 81690
• Molecular Formular: C10H3Cl4N3O3
• Molecular Mass: 354.96112
• Monoisotopic Mass: 352.89285169
• SMILES: n1(C(=O)C(=C(Cl)Cl)Cl)nc(c2c1ccc(c2)[N+](=O)[O-])Cl
• Canonical SMILES: ClC(=C(C(=O)n1nc(c2c1ccc(c2)[N+](=O)[O-])Cl)Cl)Cl
• InChI: InChI=1S/C10H3Cl4N3O3/c11-7(8(12)13)10(18)16-6-2-1-4(17(19)20)3-5(6)9(14)15-16/h1-3H
• InChIKey: URECCBLXYPMAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-1-(3-chloro-5-nitro-1H-indazol-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 2,3,3-trichloro-1-(3-chloro-5-nitroindazol-1-yl)prop-2-en-1-one
• Synonyms: 2,3,3-trichloro-1-(3-chloro-5-nitro-1H-indazol-1-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00099556
• PubChem SID: 162068809
• PubChem CID: 2777626

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2798965
• LogD (pH = 7.4): 3.2798965
• Log P: 3.2798965
• Molar Refractivity: 88.3728 cm^3
• Polarizability: 29.668795 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true