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

• ChemBase ID: 91850
• Molecular Formular: C9H13ClN6O2
• Molecular Mass: 272.69152
• Monoisotopic Mass: 272.07885137
• SMILES: [N+](=O)(c1cc(c(cc1)C)NC(=N)NC(=N)N)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=N)NC(=N)N)c(cc1)C.Cl
• InChI: InChI=1S/C9H12N6O2.ClH/c1-5-2-3-6(15(16)17)4-7(5)13-9(12)14-8(10)11;/h2-4H,1H3,(H6,10,11,12,13,14);1H
• InChIKey: VOLWNOLNZSHCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2-methyl-5-nitrophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2-methyl-5-nitrophenyl)methanimidamide hydrochloride
• Synonyms: 1-(2-Methyl-5-nitrophenyl)biguanide hydrochloride

Database IDs

• MDL Number: MFCD03788277
• PubChem SID: 162078548
• PubChem CID: 2737501

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.1005905
• LogD (pH = 7.4): -1.2108375
• Log P: 1.1794688
• Molar Refractivity: 85.2723 cm^3
• Polarizability: 22.58616 Å^3
• Polar Surface Area: 143.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant