4-(3-nitrophenoxy)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 237190
• Molecular Formular: C13H12ClN3O3
• Molecular Mass: 293.70568
• Monoisotopic Mass: 293.05671894
• SMILES: [N+](=O)(c1cc(Oc2ccc(C(=N)N)cc2)ccc1)[O-].Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)Oc1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C13H11N3O3.ClH/c14-13(15)9-4-6-11(7-5-9)19-12-3-1-2-10(8-12)16(17)18;/h1-8H,(H3,14,15);1H
• InChIKey: MOIUVKUGNSJMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenoxy)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(3-nitrophenoxy)benzenecarboximidamide hydrochloride
• Synonyms: 4-(3-nitrophenoxy)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD19300320
• PubChem SID: 164293100
• PubChem CID: 71695529

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0813973
• LogD (pH = 7.4): -0.07549083
• Log P: 2.3339856
• Molar Refractivity: 81.296 cm^3
• Polarizability: 26.219292 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%