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

C9H7BrO — CID 11745912

IUPAC3-bromo-2,3-dihydroinden-1-one
SMILESO=C1CC(Br)c2ccccc21
InChIInChI=1S/C9H7BrO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5H2
InChIKeyBSAIUCUXHVGXNK-UHFFFAOYSA-N
MW211.06 g/mol
LogP2.71
Rot. Bonds

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

3-bromo-2,3-dihydroinden-1-one (PubChem CID 11745912) has the molecular formula C9H7BrO and a molecular weight of 211.06 g/mol. Its IUPAC name is 3-bromo-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-bromo-2,3-dihydroinden-1-one
PubChem CID11745912
Molecular FormulaC9H7BrO
Molecular Weight211.06 g/mol
Exact Mass209.97
IUPAC Name3-bromo-2,3-dihydroinden-1-one
SMILESO=C1CC(Br)c2ccccc21
InChIInChI=1S/C9H7BrO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5H2
InChIKeyBSAIUCUXHVGXNK-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,3-dihydroinden-1-one?
The IUPAC name of 3-bromo-2,3-dihydroinden-1-one (CID 11745912) is 3-bromo-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-bromo-2,3-dihydroinden-1-one?
The canonical SMILES for 3-bromo-2,3-dihydroinden-1-one is O=C1CC(Br)c2ccccc21.
What is the InChIKey of 3-bromo-2,3-dihydroinden-1-one?
The InChIKey is BSAIUCUXHVGXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5H2.
What are the key properties of 3-bromo-2,3-dihydroinden-1-one?
3-bromo-2,3-dihydroinden-1-one has a molecular weight of 211.06 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3-dihydroinden-1-one is sourced from PubChem (CID 11745912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).