3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione

C12H9NO3 — CID 58433194

IUPAC3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
SMILESCC1=NOC2(C1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H9NO3/c1-7-6-12(16-13-7)10(14)8-4-2-3-5-9(8)11(12)15/h2-5H,6H2,1H3
InChIKeyJMNLUKNSVFXPDI-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.60
Rot. Bonds

About 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione

3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione (PubChem CID 58433194) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
PubChem CID58433194
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
SMILESCC1=NOC2(C1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H9NO3/c1-7-6-12(16-13-7)10(14)8-4-2-3-5-9(8)11(12)15/h2-5H,6H2,1H3
InChIKeyJMNLUKNSVFXPDI-UHFFFAOYSA-N
XLogP1.60
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
The IUPAC name of 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione (CID 58433194) is 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione.
What is the SMILES notation for 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
The canonical SMILES for 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione is CC1=NOC2(C1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
The InChIKey is JMNLUKNSVFXPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-7-6-12(16-13-7)10(14)8-4-2-3-5-9(8)11(12)15/h2-5H,6H2,1H3.
What are the key properties of 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione?
3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione has a molecular weight of 215.21 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione is sourced from PubChem (CID 58433194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).