indene-1,3-dione

C9H6O2 — CID 11815

IUPACindene-1,3-dione
SMILESO=C1CC(=O)c2ccccc21
InChIInChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyUHKAJLSKXBADFT-UHFFFAOYSA-N
MW146.14 g/mol
LogP1.46
Rot. Bonds

About indene-1,3-dione

indene-1,3-dione (PubChem CID 11815) has the molecular formula C9H6O2 and a molecular weight of 146.14 g/mol. Its IUPAC name is indene-1,3-dione.

Molecular Properties

Compound Nameindene-1,3-dione
PubChem CID11815
Molecular FormulaC9H6O2
Molecular Weight146.14 g/mol
Exact Mass146.04
IUPAC Nameindene-1,3-dione
SMILESO=C1CC(=O)c2ccccc21
InChIInChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyUHKAJLSKXBADFT-UHFFFAOYSA-N
XLogP1.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of indene-1,3-dione?
The IUPAC name of indene-1,3-dione (CID 11815) is indene-1,3-dione.
What is the SMILES notation for indene-1,3-dione?
The canonical SMILES for indene-1,3-dione is O=C1CC(=O)c2ccccc21.
What is the InChIKey of indene-1,3-dione?
The InChIKey is UHKAJLSKXBADFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2.
What are the key properties of indene-1,3-dione?
indene-1,3-dione has a molecular weight of 146.14 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for indene-1,3-dione is sourced from PubChem (CID 11815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).