6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one

C5H7NO3 — CID 139769508

IUPAC6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one
SMILESCN1CCC2(OO2)C1=O
InChIInChI=1S/C5H7NO3/c1-6-3-2-5(4(6)7)8-9-5/h2-3H2,1H3
InChIKeyXXQLBYLWETXFMK-UHFFFAOYSA-N
MW129.11 g/mol
LogP-0.49
Rot. Bonds

About 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one

6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one (PubChem CID 139769508) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one
PubChem CID139769508
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one
SMILESCN1CCC2(OO2)C1=O
InChIInChI=1S/C5H7NO3/c1-6-3-2-5(4(6)7)8-9-5/h2-3H2,1H3
InChIKeyXXQLBYLWETXFMK-UHFFFAOYSA-N
XLogP-0.49
TPSA45.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one?
The IUPAC name of 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one (CID 139769508) is 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one.
What is the SMILES notation for 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one?
The canonical SMILES for 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one is CN1CCC2(OO2)C1=O.
What is the InChIKey of 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one?
The InChIKey is XXQLBYLWETXFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-6-3-2-5(4(6)7)8-9-5/h2-3H2,1H3.
What are the key properties of 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one?
6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one has a molecular weight of 129.11 g/mol, XLogP of -0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,2-dioxa-6-azaspiro[2.4]heptan-7-one is sourced from PubChem (CID 139769508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).