3-amino-11-nitro-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 231021
• Molecular Formular: C12H7N3O4
• Molecular Mass: 257.20168
• Monoisotopic Mass: 257.04365572
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3cc([N+](=O)[O-])c2)N
• Canonical SMILES: [O-][N+](=O)c1cc2cccc3c2c(c1)c(=O)n(c3=O)N
• InChI: InChI=1S/C12H7N3O4/c13-14-11(16)8-3-1-2-6-4-7(15(18)19)5-9(10(6)8)12(14)17/h1-5H,13H2
• InChIKey: PRYNAPNTIQGRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-11-nitro-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-amino-11-nitro-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 2-Amino-5-nitro-benzo[de]isoquinoline-1,3-dione

Database IDs

• CAS Number: 62578-85-2
• MDL Number: MFCD00425787
• PubChem SID: 164286931
• PubChem CID: 1548335

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3263338
• LogD (pH = 7.4): 1.3264073
• Log P: 1.3264083
• Molar Refractivity: 67.5738 cm^3
• Polarizability: 24.96948 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.643

Product Information

• Purity: 95%