6-methoxy-6H,7H,8H,9H,10H-[1,2,5]oxadiazolo[3,4-c]carbazole

• ChemBase ID: 74152
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: n1c2c3c(ccc2no1)n(c1c3CCCC1)OC
• Canonical SMILES: COn1c2CCCCc2c2c1ccc1c2non1
• InChI: InChI=1S/C13H13N3O2/c1-17-16-10-5-3-2-4-8(10)12-11(16)7-6-9-13(12)15-18-14-9/h6-7H,2-5H2,1H3
• InChIKey: XUEPYELDAHBGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-6H,7H,8H,9H,10H-[1,2,5]oxadiazolo[3,4-c]carbazole
• IUPAC Traditional name: 6-methoxy-7H,8H,9H,10H-[1,2,5]oxadiazolo[3,4-c]carbazole
• Synonyms: 6-Methoxy-7,8,9,10-tetrahydro-6H-1,2 5-oxadiazolo[3 4-c]carbazole

Database IDs

• MDL Number: MFCD00168557
• PubChem SID: 162039071
• PubChem CID: 726977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.344034
• LogD (pH = 7.4): 2.344034
• Log P: 2.344034
• Molar Refractivity: 68.3926 cm^3
• Polarizability: 27.188427 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant