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

• ChemBase ID: 74153
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1c2c([n+](o1)[O-])ccc1c2c2c(n1OC)CCCC2
• Canonical SMILES: COn1c2CCCCc2c2c1ccc1c2no[n+]1[O-]
• InChI: InChI=1S/C13H13N3O3/c1-18-15-9-5-3-2-4-8(9)12-10(15)6-7-11-13(12)14-19-16(11)17/h6-7H,2-5H2,1H3
• InChIKey: GQRMTBQMVATMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00582789
• PubChem SID: 162039072
• PubChem CID: 736436

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0127
• LogD (pH = 7.4): 2.0127
• Log P: 2.0127
• Molar Refractivity: 91.693 cm^3
• Polarizability: 27.666481 Å^3
• Polar Surface Area: 65.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-180°C

Safety Information

• Storage Warning: Irritant