6-iodo-1H,2H,3H,4H,9H-indeno[2,1-c]pyridin-1-one

• ChemBase ID: 203183
• Molecular Formular: C12H10INO
• Molecular Mass: 311.11837
• Monoisotopic Mass: 310.98071195
• SMILES: C12=C(c3c(C2)ccc(c3)I)CCNC1=O
• Canonical SMILES: Ic1ccc2c(c1)C1=C(C2)C(=O)NCC1
• InChI: InChI=1S/C12H10INO/c13-8-2-1-7-5-11-9(10(7)6-8)3-4-14-12(11)15/h1-2,6H,3-5H2,(H,14,15)
• InChIKey: GBCWBWWZQMTMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-1H,2H,3H,4H,9H-indeno[2,1-c]pyridin-1-one
• IUPAC Traditional name: 6-iodo-2H,3H,4H,9H-indeno[2,1-c]pyridin-1-one

Database IDs

• PubChem SID: 164259093
• PubChem CID: 1765857

CALCULATED PROPERTIES

• Acid pKa: 13.248191
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3082285
• LogD (pH = 7.4): 2.3083017
• Log P: 2.308303
• Molar Refractivity: 68.6868 cm^3
• Polarizability: 26.0574 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds