4-(2-chloroacetyl)-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 185001
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: N1(C2N(C(=O)c3c1cccc3)CCC2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C13H13ClN2O2/c14-8-12(17)16-10-5-2-1-4-9(10)13(18)15-7-3-6-11(15)16/h1-2,4-5,11H,3,6-8H2
• InChIKey: TXEONCFNNMAWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 4-(2-chloroacetyl)-1H,2H,3H,3aH-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164240911
• PubChem CID: 3786108

CALCULATED PROPERTIES

• Acid pKa: 16.634428
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2418076
• LogD (pH = 7.4): 1.2418076
• Log P: 1.2418076
• Molar Refractivity: 68.0819 cm^3
• Polarizability: 25.829037 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds