methyl 6-bromo-2,3-dihydro-1H-indene-1-carboxylate

• ChemBase ID: 799721
• Molecular Formular: C11H11BrO2
• Molecular Mass: 255.10784
• Monoisotopic Mass: 253.99424159
• SMILES: C1C(c2cc(ccc2C1)Br)C(=O)OC
• Canonical SMILES: COC(=O)C1CCc2c1cc(Br)cc2
• InChI: InChI=1S/C11H11BrO2/c1-14-11(13)9-5-3-7-2-4-8(12)6-10(7)9/h2,4,6,9H,3,5H2,1H3
• InChIKey: OAOGADSFXISRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-2,3-dihydro-1H-indene-1-carboxylate
• IUPAC Traditional name: methyl 6-bromo-2,3-dihydro-1H-indene-1-carboxylate
• Synonyms: methyl 6-bromo-2,3-dihydro-1H-indene-1-carboxylate

Database IDs

• CAS Number: 61346-40-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1183226
• LogD (pH = 7.4): 3.1183226
• Log P: 3.1183226
• Molar Refractivity: 57.571 cm^3
• Polarizability: 22.379133 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true