(3E)-3-[(3-nitrophenyl)methylidene]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 182806
• Molecular Formular: C18H13N3O3
• Molecular Mass: 319.31412
• Monoisotopic Mass: 319.09569129
• SMILES: n12c(nc3c(c1=O)cccc3)/C(=C/c1cc([N+](=O)[O-])ccc1)/CC2
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)/C=C/1\CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C18H13N3O3/c22-18-15-6-1-2-7-16(15)19-17-13(8-9-20(17)18)10-12-4-3-5-14(11-12)21(23)24/h1-7,10-11H,8-9H2/b13-10+
• InChIKey: XIQBVHOTWVNRBA-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238716
• PubChem CID: 5885855

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2174432
• LogD (pH = 7.4): 3.2185364
• Log P: 3.2185504
• Molar Refractivity: 92.653 cm^3
• Polarizability: 32.909275 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds