2-bromo-6-fluoro-2,3-dihydroinden-1-one

C9H6BrFO — CID 11031642

IUPAC2-bromo-6-fluoro-2,3-dihydroinden-1-one
SMILESO=C1c2cc(F)ccc2CC1Br
InChIInChI=1S/C9H6BrFO/c10-8-3-5-1-2-6(11)4-7(5)9(8)12/h1-2,4,8H,3H2
InChIKeyXXLMNINSVUQJMX-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.33
Rot. Bonds

About 2-bromo-6-fluoro-2,3-dihydroinden-1-one

2-bromo-6-fluoro-2,3-dihydroinden-1-one (PubChem CID 11031642) has the molecular formula C9H6BrFO and a molecular weight of 229.05 g/mol. Its IUPAC name is 2-bromo-6-fluoro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-bromo-6-fluoro-2,3-dihydroinden-1-one
PubChem CID11031642
Molecular FormulaC9H6BrFO
Molecular Weight229.05 g/mol
Exact Mass227.96
IUPAC Name2-bromo-6-fluoro-2,3-dihydroinden-1-one
SMILESO=C1c2cc(F)ccc2CC1Br
InChIInChI=1S/C9H6BrFO/c10-8-3-5-1-2-6(11)4-7(5)9(8)12/h1-2,4,8H,3H2
InChIKeyXXLMNINSVUQJMX-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-2,3-dihydroinden-1-one?
The IUPAC name of 2-bromo-6-fluoro-2,3-dihydroinden-1-one (CID 11031642) is 2-bromo-6-fluoro-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-bromo-6-fluoro-2,3-dihydroinden-1-one?
The canonical SMILES for 2-bromo-6-fluoro-2,3-dihydroinden-1-one is O=C1c2cc(F)ccc2CC1Br.
What is the InChIKey of 2-bromo-6-fluoro-2,3-dihydroinden-1-one?
The InChIKey is XXLMNINSVUQJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO/c10-8-3-5-1-2-6(11)4-7(5)9(8)12/h1-2,4,8H,3H2.
What are the key properties of 2-bromo-6-fluoro-2,3-dihydroinden-1-one?
2-bromo-6-fluoro-2,3-dihydroinden-1-one has a molecular weight of 229.05 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-2,3-dihydroinden-1-one is sourced from PubChem (CID 11031642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).