3,3,5-tribromo-2H-inden-1-one

C9H5Br3O — CID 164519689

IUPAC3,3,5-tribromo-2H-inden-1-one
SMILESO=C1CC(Br)(Br)c2cc(Br)ccc21
InChIInChI=1S/C9H5Br3O/c10-5-1-2-6-7(3-5)9(11,12)4-8(6)13/h1-3H,4H2
InChIKeySNMWDTGHQGOSBI-UHFFFAOYSA-N
MW368.85 g/mol
LogP3.98
Rot. Bonds

About 3,3,5-tribromo-2H-inden-1-one

3,3,5-tribromo-2H-inden-1-one (PubChem CID 164519689) has the molecular formula C9H5Br3O and a molecular weight of 368.85 g/mol. Its IUPAC name is 3,3,5-tribromo-2H-inden-1-one.

Molecular Properties

Compound Name3,3,5-tribromo-2H-inden-1-one
PubChem CID164519689
Molecular FormulaC9H5Br3O
Molecular Weight368.85 g/mol
Exact Mass365.79
IUPAC Name3,3,5-tribromo-2H-inden-1-one
SMILESO=C1CC(Br)(Br)c2cc(Br)ccc21
InChIInChI=1S/C9H5Br3O/c10-5-1-2-6-7(3-5)9(11,12)4-8(6)13/h1-3H,4H2
InChIKeySNMWDTGHQGOSBI-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 53.98
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 3,3,5-tribromo-2H-inden-1-one?
The IUPAC name of 3,3,5-tribromo-2H-inden-1-one (CID 164519689) is 3,3,5-tribromo-2H-inden-1-one.
What is the SMILES notation for 3,3,5-tribromo-2H-inden-1-one?
The canonical SMILES for 3,3,5-tribromo-2H-inden-1-one is O=C1CC(Br)(Br)c2cc(Br)ccc21.
What is the InChIKey of 3,3,5-tribromo-2H-inden-1-one?
The InChIKey is SNMWDTGHQGOSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br3O/c10-5-1-2-6-7(3-5)9(11,12)4-8(6)13/h1-3H,4H2.
What are the key properties of 3,3,5-tribromo-2H-inden-1-one?
3,3,5-tribromo-2H-inden-1-one has a molecular weight of 368.85 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-tribromo-2H-inden-1-one is sourced from PubChem (CID 164519689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).