5-methyl-3H-indene-1,2-dione

C10H8O2 — CID 20530104

IUPAC5-methyl-3H-indene-1,2-dione
SMILESCc1ccc2c(c1)CC(=O)C2=O
InChIInChI=1S/C10H8O2/c1-6-2-3-8-7(4-6)5-9(11)10(8)12/h2-4H,5H2,1H3
InChIKeyBMFXEWWHTFKFET-UHFFFAOYSA-N
MW160.17 g/mol
LogP1.30
Rot. Bonds

About 5-methyl-3H-indene-1,2-dione

5-methyl-3H-indene-1,2-dione (PubChem CID 20530104) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-methyl-3H-indene-1,2-dione.

Molecular Properties

Compound Name5-methyl-3H-indene-1,2-dione
PubChem CID20530104
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name5-methyl-3H-indene-1,2-dione
SMILESCc1ccc2c(c1)CC(=O)C2=O
InChIInChI=1S/C10H8O2/c1-6-2-3-8-7(4-6)5-9(11)10(8)12/h2-4H,5H2,1H3
InChIKeyBMFXEWWHTFKFET-UHFFFAOYSA-N
XLogP1.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3H-indene-1,2-dione?
The IUPAC name of 5-methyl-3H-indene-1,2-dione (CID 20530104) is 5-methyl-3H-indene-1,2-dione.
What is the SMILES notation for 5-methyl-3H-indene-1,2-dione?
The canonical SMILES for 5-methyl-3H-indene-1,2-dione is Cc1ccc2c(c1)CC(=O)C2=O.
What is the InChIKey of 5-methyl-3H-indene-1,2-dione?
The InChIKey is BMFXEWWHTFKFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c1-6-2-3-8-7(4-6)5-9(11)10(8)12/h2-4H,5H2,1H3.
What are the key properties of 5-methyl-3H-indene-1,2-dione?
5-methyl-3H-indene-1,2-dione has a molecular weight of 160.17 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3H-indene-1,2-dione is sourced from PubChem (CID 20530104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).