N''-[(3-nitrophenyl)methyl]guanidine

• ChemBase ID: 804284
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: NC(=NCc1cc(ccc1)[N+](=O)[O-])N
• Canonical SMILES: NC(=NCc1cccc(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H10N4O2/c9-8(10)11-5-6-2-1-3-7(4-6)12(13)14/h1-4H,5H2,(H4,9,10,11)
• InChIKey: OTUQBYYYTWBPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N''-[(3-nitrophenyl)methyl]guanidine
• IUPAC Traditional name: N''-[(3-nitrophenyl)methyl]guanidine
• Synonyms: (3-NITROBENZYL)GUANIDINE

Database IDs

• CAS Number: 93338-63-7

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7640474
• LogD (pH = 7.4): -1.7549615
• Log P: 0.65129435
• Molar Refractivity: 51.2737 cm^3
• Polarizability: 18.916327 Å^3
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%