9-amino-2-ethyl-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase ID: 113649
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: n1(c(=O)c2c3c1ccc(c3ccc2)N)CC
• Canonical SMILES: CCn1c(=O)c2c3c1ccc(c3ccc2)N
• InChI: InChI=1S/C13H12N2O/c1-2-15-11-7-6-10(14)8-4-3-5-9(12(8)11)13(15)16/h3-7H,2,14H2,1H3
• InChIKey: LZXPPDSORWBMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-amino-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC Traditional name: 9-amino-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• Synonyms: 6-Amino-1-ethylbenzo[cd]indol-2(1H)-one; 6-Amino-1-ethyl-1H-benzo[cd]indol-2-one

Database IDs

• MDL Number: MFCD00498283
• PubChem SID: 162098037
• PubChem CID: 771515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4700024
• LogD (pH = 7.4): 1.4732678
• Log P: 1.4733096
• Molar Refractivity: 64.5486 cm^3
• Polarizability: 24.971489 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.973

Product Information

• Purity: 95%; 95+%