13-chloro-7-nitro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 164466
• Molecular Formular: C13H7ClN2O4
• Molecular Mass: 290.65868
• Monoisotopic Mass: 290.00943439
• SMILES: C1(=O)Nc2c(Oc3c1cc(cc3)Cl)cccc2[N+](=O)[O-]
• Canonical SMILES: Clc1ccc2c(c1)C(=O)Nc1c(O2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H7ClN2O4/c14-7-4-5-10-8(6-7)13(17)15-12-9(16(18)19)2-1-3-11(12)20-10/h1-6H,(H,15,17)
• InChIKey: CTLPQSSEVPCYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-7-nitro-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: 13-chloro-7-nitro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 2-Chloro-9-nitro-dibenz[b,f][1,4]oxazepin-11(10H)-one

Database IDs

• CAS Number: 37081-78-0
• PubChem SID: 162258601
• PubChem CID: 71314777

CALCULATED PROPERTIES

• Acid pKa: 6.4078703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.088244
• LogD (pH = 7.4): 2.2749393
• Log P: 3.136201
• Molar Refractivity: 73.9038 cm^3
• Polarizability: 26.782598 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol