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

C18H14Br2O2 — CID 161015201

IUPAC5-bromo-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Br)ccc21.O=C1CCc2cc(Br)ccc21
InChIInChI=1S/2C9H7BrO/c2*10-7-2-3-8-6(5-7)1-4-9(8)11/h2*2-3,5H,1,4H2
InChIKeyTXQAIPNHBOBWLP-UHFFFAOYSA-N
MW422.12 g/mol
LogP5.16
Rot. Bonds

About 5-bromo-2,3-dihydroinden-1-one

5-bromo-2,3-dihydroinden-1-one (PubChem CID 161015201) has the molecular formula C18H14Br2O2 and a molecular weight of 422.12 g/mol. Its IUPAC name is 5-bromo-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-bromo-2,3-dihydroinden-1-one
PubChem CID161015201
Molecular FormulaC18H14Br2O2
Molecular Weight422.12 g/mol
Exact Mass419.94
IUPAC Name5-bromo-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(Br)ccc21.O=C1CCc2cc(Br)ccc21
InChIInChI=1S/2C9H7BrO/c2*10-7-2-3-8-6(5-7)1-4-9(8)11/h2*2-3,5H,1,4H2
InChIKeyTXQAIPNHBOBWLP-UHFFFAOYSA-N
XLogP5.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.12
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-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 5-bromo-2,3-dihydroinden-1-one?
The IUPAC name of 5-bromo-2,3-dihydroinden-1-one (CID 161015201) is 5-bromo-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-bromo-2,3-dihydroinden-1-one?
The canonical SMILES for 5-bromo-2,3-dihydroinden-1-one is O=C1CCc2cc(Br)ccc21.O=C1CCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2,3-dihydroinden-1-one?
The InChIKey is TXQAIPNHBOBWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7BrO/c2*10-7-2-3-8-6(5-7)1-4-9(8)11/h2*2-3,5H,1,4H2.
What are the key properties of 5-bromo-2,3-dihydroinden-1-one?
5-bromo-2,3-dihydroinden-1-one has a molecular weight of 422.12 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydroinden-1-one is sourced from PubChem (CID 161015201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).