6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one

C5H5NO2 — CID 10464317

IUPAC6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one
SMILESCN1C2=CC(=O)OC21
InChIInChI=1S/C5H5NO2/c1-6-3-2-4(7)8-5(3)6/h2,5H,1H3
InChIKeyPOPMKLSPCKAVAP-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.30
Rot. Bonds

About 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one

6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one (PubChem CID 10464317) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one.

Molecular Properties

Compound Name6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one
PubChem CID10464317
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one
SMILESCN1C2=CC(=O)OC21
InChIInChI=1S/C5H5NO2/c1-6-3-2-4(7)8-5(3)6/h2,5H,1H3
InChIKeyPOPMKLSPCKAVAP-UHFFFAOYSA-N
XLogP-0.30
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one?
The IUPAC name of 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one (CID 10464317) is 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one.
What is the SMILES notation for 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one?
The canonical SMILES for 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one is CN1C2=CC(=O)OC21.
What is the InChIKey of 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one?
The InChIKey is POPMKLSPCKAVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c1-6-3-2-4(7)8-5(3)6/h2,5H,1H3.
What are the key properties of 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one?
6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one has a molecular weight of 111.10 g/mol, XLogP of -0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxa-6-azabicyclo[3.1.0]hex-4-en-3-one is sourced from PubChem (CID 10464317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).