7-[(2-chloroprop-2-en-1-yl)oxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 220184
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=C)Cl
• Canonical SMILES: ClC(=C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C14H13ClN2O2/c1-9(15)8-19-10-4-5-12-11(7-10)14(18)17-6-2-3-13(17)16-12/h4-5,7H,1-3,6,8H2
• InChIKey: GNYRSFBLEUXISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-chloroprop-2-en-1-yl)oxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-[(2-chloroprop-2-en-1-yl)oxy]-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164276094
• PubChem CID: 17572017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0132194
• LogD (pH = 7.4): 2.0341868
• Log P: 2.0344613
• Molar Refractivity: 75.524 cm^3
• Polarizability: 27.598513 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds