2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone

C11H10Br2O — CID 87520921

IUPAC2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone
SMILESO=C(c1cccc2c1CCC2)C(Br)Br
InChIInChI=1S/C11H10Br2O/c12-11(13)10(14)9-6-2-4-7-3-1-5-8(7)9/h2,4,6,11H,1,3,5H2
InChIKeyICWHTFYREIBRMJ-UHFFFAOYSA-N
MW318.01 g/mol
LogP3.47
Rot. Bonds2

About 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone

2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone (PubChem CID 87520921) has the molecular formula C11H10Br2O and a molecular weight of 318.01 g/mol. Its IUPAC name is 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone.

Molecular Properties

Compound Name2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone
PubChem CID87520921
Molecular FormulaC11H10Br2O
Molecular Weight318.01 g/mol
Exact Mass315.91
IUPAC Name2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone
SMILESO=C(c1cccc2c1CCC2)C(Br)Br
InChIInChI=1S/C11H10Br2O/c12-11(13)10(14)9-6-2-4-7-3-1-5-8(7)9/h2,4,6,11H,1,3,5H2
InChIKeyICWHTFYREIBRMJ-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.01
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone 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 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone?
The IUPAC name of 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone (CID 87520921) is 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone.
What is the SMILES notation for 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone?
The canonical SMILES for 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone is O=C(c1cccc2c1CCC2)C(Br)Br.
What is the InChIKey of 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone?
The InChIKey is ICWHTFYREIBRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O/c12-11(13)10(14)9-6-2-4-7-3-1-5-8(7)9/h2,4,6,11H,1,3,5H2.
What are the key properties of 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone?
2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone has a molecular weight of 318.01 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-(2,3-dihydro-1H-inden-4-yl)ethanone is sourced from PubChem (CID 87520921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).