5,5-dibromo-6,7-dihydro-1H-inden-4-one

C9H8Br2O — CID 175617865

IUPAC5,5-dibromo-6,7-dihydro-1H-inden-4-one
SMILESO=C1C2=C(CC=C2)CCC1(Br)Br
InChIInChI=1S/C9H8Br2O/c10-9(11)5-4-6-2-1-3-7(6)8(9)12/h1,3H,2,4-5H2
InChIKeyZQLWSPZNFOICJU-UHFFFAOYSA-N
MW291.97 g/mol
LogP3.09
Rot. Bonds

About 5,5-dibromo-6,7-dihydro-1H-inden-4-one

5,5-dibromo-6,7-dihydro-1H-inden-4-one (PubChem CID 175617865) has the molecular formula C9H8Br2O and a molecular weight of 291.97 g/mol. Its IUPAC name is 5,5-dibromo-6,7-dihydro-1H-inden-4-one.

Molecular Properties

Compound Name5,5-dibromo-6,7-dihydro-1H-inden-4-one
PubChem CID175617865
Molecular FormulaC9H8Br2O
Molecular Weight291.97 g/mol
Exact Mass289.89
IUPAC Name5,5-dibromo-6,7-dihydro-1H-inden-4-one
SMILESO=C1C2=C(CC=C2)CCC1(Br)Br
InChIInChI=1S/C9H8Br2O/c10-9(11)5-4-6-2-1-3-7(6)8(9)12/h1,3H,2,4-5H2
InChIKeyZQLWSPZNFOICJU-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.97
LogP ≤ 53.09
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 5,5-dibromo-6,7-dihydro-1H-inden-4-one?
The IUPAC name of 5,5-dibromo-6,7-dihydro-1H-inden-4-one (CID 175617865) is 5,5-dibromo-6,7-dihydro-1H-inden-4-one.
What is the SMILES notation for 5,5-dibromo-6,7-dihydro-1H-inden-4-one?
The canonical SMILES for 5,5-dibromo-6,7-dihydro-1H-inden-4-one is O=C1C2=C(CC=C2)CCC1(Br)Br.
What is the InChIKey of 5,5-dibromo-6,7-dihydro-1H-inden-4-one?
The InChIKey is ZQLWSPZNFOICJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O/c10-9(11)5-4-6-2-1-3-7(6)8(9)12/h1,3H,2,4-5H2.
What are the key properties of 5,5-dibromo-6,7-dihydro-1H-inden-4-one?
5,5-dibromo-6,7-dihydro-1H-inden-4-one has a molecular weight of 291.97 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-6,7-dihydro-1H-inden-4-one is sourced from PubChem (CID 175617865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).