4-ethynyl-3-methyl-1,3-oxazinan-2-one

C7H9NO2 — CID 89442280

IUPAC4-ethynyl-3-methyl-1,3-oxazinan-2-one
SMILESC#CC1CCOC(=O)N1C
InChIInChI=1S/C7H9NO2/c1-3-6-4-5-10-7(9)8(6)2/h1,6H,4-5H2,2H3
InChIKeyQAVCYLNEHRCUEX-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.46
Rot. Bonds

About 4-ethynyl-3-methyl-1,3-oxazinan-2-one

4-ethynyl-3-methyl-1,3-oxazinan-2-one (PubChem CID 89442280) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-ethynyl-3-methyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name4-ethynyl-3-methyl-1,3-oxazinan-2-one
PubChem CID89442280
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4-ethynyl-3-methyl-1,3-oxazinan-2-one
SMILESC#CC1CCOC(=O)N1C
InChIInChI=1S/C7H9NO2/c1-3-6-4-5-10-7(9)8(6)2/h1,6H,4-5H2,2H3
InChIKeyQAVCYLNEHRCUEX-UHFFFAOYSA-N
XLogP0.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3-methyl-1,3-oxazinan-2-one?
The IUPAC name of 4-ethynyl-3-methyl-1,3-oxazinan-2-one (CID 89442280) is 4-ethynyl-3-methyl-1,3-oxazinan-2-one.
What is the SMILES notation for 4-ethynyl-3-methyl-1,3-oxazinan-2-one?
The canonical SMILES for 4-ethynyl-3-methyl-1,3-oxazinan-2-one is C#CC1CCOC(=O)N1C.
What is the InChIKey of 4-ethynyl-3-methyl-1,3-oxazinan-2-one?
The InChIKey is QAVCYLNEHRCUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-6-4-5-10-7(9)8(6)2/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-3-methyl-1,3-oxazinan-2-one?
4-ethynyl-3-methyl-1,3-oxazinan-2-one has a molecular weight of 139.15 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3-methyl-1,3-oxazinan-2-one is sourced from PubChem (CID 89442280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).