3-(bromomethyl)-2,3-dihydroinden-1-one

C10H9BrO — CID 10799200

IUPAC3-(bromomethyl)-2,3-dihydroinden-1-one
SMILESO=C1CC(CBr)c2ccccc21
InChIInChI=1S/C10H9BrO/c11-6-7-5-10(12)9-4-2-1-3-8(7)9/h1-4,7H,5-6H2
InChIKeyIFJPEHDYVGGTQI-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.75
Rot. Bonds1

About 3-(bromomethyl)-2,3-dihydroinden-1-one

3-(bromomethyl)-2,3-dihydroinden-1-one (PubChem CID 10799200) has the molecular formula C10H9BrO and a molecular weight of 225.08 g/mol. Its IUPAC name is 3-(bromomethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-(bromomethyl)-2,3-dihydroinden-1-one
PubChem CID10799200
Molecular FormulaC10H9BrO
Molecular Weight225.08 g/mol
Exact Mass223.98
IUPAC Name3-(bromomethyl)-2,3-dihydroinden-1-one
SMILESO=C1CC(CBr)c2ccccc21
InChIInChI=1S/C10H9BrO/c11-6-7-5-10(12)9-4-2-1-3-8(7)9/h1-4,7H,5-6H2
InChIKeyIFJPEHDYVGGTQI-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.75
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 3-(bromomethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 3-(bromomethyl)-2,3-dihydroinden-1-one (CID 10799200) is 3-(bromomethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-(bromomethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 3-(bromomethyl)-2,3-dihydroinden-1-one is O=C1CC(CBr)c2ccccc21.
What is the InChIKey of 3-(bromomethyl)-2,3-dihydroinden-1-one?
The InChIKey is IFJPEHDYVGGTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c11-6-7-5-10(12)9-4-2-1-3-8(7)9/h1-4,7H,5-6H2.
What are the key properties of 3-(bromomethyl)-2,3-dihydroinden-1-one?
3-(bromomethyl)-2,3-dihydroinden-1-one has a molecular weight of 225.08 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 10799200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).