12,14-dinitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 76806
• Molecular Formular: C13H7N3O6
• Molecular Mass: 301.21118
• Monoisotopic Mass: 301.03348496
• SMILES: [N+](=O)(c1cc(cc2c1C(=O)Nc1c(cccc1)O2)[N+](=O)[O-])[O-]
• Canonical SMILES: O=C1Nc2ccccc2Oc2c1c(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H7N3O6/c17-13-12-9(16(20)21)5-7(15(18)19)6-11(12)22-10-4-2-1-3-8(10)14-13/h1-6H,(H,14,17)
• InChIKey: KLNXLERKYIWYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,14-dinitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 12,14-dinitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 1,3-Dinitrodibenzo[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• MDL Number: MFCD02110520
• PubChem SID: 162041708
• PubChem CID: 1713000

CALCULATED PROPERTIES

• Acid pKa: 8.425781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.471651
• LogD (pH = 7.4): 2.4350636
• Log P: 2.4721403
• Molar Refractivity: 76.4237 cm^3
• Polarizability: 26.86576 Å^3
• Polar Surface Area: 129.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant