3-chloro-6-{1-methyl-2-[(5-nitrothiophen-2-yl)methylidene]hydrazin-1-yl}pyridazine

• ChemBase ID: 78964
• Molecular Formular: C10H8ClN5O2S
• Molecular Mass: 297.72082
• Monoisotopic Mass: 297.0087232
• SMILES: [N+](=O)(c1ccc(s1)/C=N/N(c1nnc(cc1)Cl)C)[O-]
• Canonical SMILES: Clc1ccc(nn1)N(/N=C/c1ccc(s1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H8ClN5O2S/c1-15(9-4-3-8(11)13-14-9)12-6-7-2-5-10(19-7)16(17)18/h2-6H,1H3
• InChIKey: OCWYBNSTFRIKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-{1-methyl-2-[(5-nitrothiophen-2-yl)methylidene]hydrazin-1-yl}pyridazine
• IUPAC Traditional name: 3-chloro-6-{1-methyl-2-[(5-nitrothiophen-2-yl)methylidene]hydrazin-1-yl}pyridazine
• Synonyms: 5-nitrothiophene-2-carboxaldehyde 2-(6-chloropyridazin-3-yl)-2-methylhydrazone

Database IDs

• MDL Number: MFCD00112264
• PubChem SID: 162043727
• PubChem CID: 9582105

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0875921
• LogD (pH = 7.4): 3.087627
• Log P: 3.0876274
• Molar Refractivity: 85.4455 cm^3
• Polarizability: 26.378752 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true