1-carbamimidamido-N-(2-chloro-5-nitrophenyl)methanimidamide hydrochloride

• ChemBase ID: 85377
• Molecular Formular: C8H10Cl2N6O2
• Molecular Mass: 293.11
• Monoisotopic Mass: 292.02422895
• SMILES: [N+](=O)(c1ccc(c(c1)NC(=N)NC(=N)N)Cl)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=N)NC(=N)N)c(cc1)Cl.Cl
• InChI: InChI=1S/C8H9ClN6O2.ClH/c9-5-2-1-4(15(16)17)3-6(5)13-8(12)14-7(10)11;/h1-3H,(H6,10,11,12,13,14);1H
• InChIKey: FUUQLKFBVYGIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2-chloro-5-nitrophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2-chloro-5-nitrophenyl)methanimidamide hydrochloride
• Synonyms: {[(2-chloro-5-nitroanilino)(imino)methyl]amino}methanimidamide hydrochloride

Database IDs

• MDL Number: MFCD00276876
• PubChem SID: 162072493
• PubChem CID: 2795336

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.3250346
• LogD (pH = 7.4): -0.64787525
• Log P: 1.270092
• Molar Refractivity: 85.0359 cm^3
• Polarizability: 22.801867 Å^3
• Polar Surface Area: 143.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true