(3Z)-3-(aminomethylidene)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 185134
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C\N)/CC2
• Canonical SMILES: N/C=C\1/CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C12H11N3O/c13-7-8-5-6-15-11(8)14-10-4-2-1-3-9(10)12(15)16/h1-4,7H,5-6,13H2/b8-7-
• InChIKey: AAECOGCATPFXOO-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(aminomethylidene)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: (3Z)-3-(aminomethylidene)-1H,2H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164241044
• PubChem CID: 1788343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35459337
• LogD (pH = 7.4): 0.44652957
• Log P: 0.4478338
• Molar Refractivity: 63.195 cm^3
• Polarizability: 22.5128 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds