6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one

C9H13NO2 — CID 121207291

IUPAC6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one
SMILESC#CC1OC(=O)N(C)CC1(C)C
InChIInChI=1S/C9H13NO2/c1-5-7-9(2,3)6-10(4)8(11)12-7/h1,7H,6H2,2-4H3
InChIKeyPPJZKVSEOCYCOG-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.10
Rot. Bonds

About 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one

6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one (PubChem CID 121207291) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one
PubChem CID121207291
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one
SMILESC#CC1OC(=O)N(C)CC1(C)C
InChIInChI=1S/C9H13NO2/c1-5-7-9(2,3)6-10(4)8(11)12-7/h1,7H,6H2,2-4H3
InChIKeyPPJZKVSEOCYCOG-UHFFFAOYSA-N
XLogP1.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.10
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 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one?
The IUPAC name of 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one (CID 121207291) is 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one is C#CC1OC(=O)N(C)CC1(C)C.
What is the InChIKey of 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one?
The InChIKey is PPJZKVSEOCYCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-7-9(2,3)6-10(4)8(11)12-7/h1,7H,6H2,2-4H3.
What are the key properties of 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one?
6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-3,5,5-trimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 121207291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).