7-bromo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline

• ChemBase ID: 183278
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: N1=C2N(Cc3c1ccc(c3)Br)CCC2
• Canonical SMILES: Brc1ccc2c(c1)CN1C(=N2)CCC1
• InChI: InChI=1S/C11H11BrN2/c12-9-3-4-10-8(6-9)7-14-5-1-2-11(14)13-10/h3-4,6H,1-2,5,7H2
• InChIKey: IXRIYMMZXPUXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline
• IUPAC Traditional name: 7-bromo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline

Database IDs

• PubChem SID: 164239188
• PubChem CID: 928277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6007244
• LogD (pH = 7.4): 0.9936266
• Log P: 2.3752053
• Molar Refractivity: 62.4756 cm^3
• Polarizability: 22.674564 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds