3-nitro-1-propylguanidine

• ChemBase ID: 85399
• Molecular Formular: C4H10N4O2
• Molecular Mass: 146.1478
• Monoisotopic Mass: 146.08037558
• SMILES: [N+](=O)(NC(=N)NCCC)[O-]
• Canonical SMILES: [O-][N+](=O)NC(=N)NCCC
• InChI: InChI=1S/C4H10N4O2/c1-2-3-6-4(5)7-8(9)10/h2-3H2,1H3,(H3,5,6,7)
• InChIKey: AOLJDEHIPWXXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1-propylguanidine
• IUPAC Traditional name: 3-nitro-1-propylguanidine
• Synonyms: 2-[imino(propylamino)methyl]-1-oxohydrazinium-1-olate

Database IDs

• MDL Number: MFCD00024169
• PubChem SID: 162072515
• PubChem CID: 37047

CALCULATED PROPERTIES

• Acid pKa: 10.024079
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6694713
• LogD (pH = 7.4): 0.28559697
• Log P: 0.3353685
• Molar Refractivity: 46.8923 cm^3
• Polarizability: 13.069195 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true