4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium

C9H15NO2 — CID 87928486

IUPAC4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium
SMILESC=C(C)[N+]1([O-])CC(C)(C)C=CO1
InChIInChI=1S/C9H15NO2/c1-8(2)10(11)7-9(3,4)5-6-12-10/h5-6H,1,7H2,2-4H3
InChIKeyPOVCBQNWSGYVEX-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.32
Rot. Bonds1

About 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium

4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium (PubChem CID 87928486) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium.

Molecular Properties

Compound Name4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium
PubChem CID87928486
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium
SMILESC=C(C)[N+]1([O-])CC(C)(C)C=CO1
InChIInChI=1S/C9H15NO2/c1-8(2)10(11)7-9(3,4)5-6-12-10/h5-6H,1,7H2,2-4H3
InChIKeyPOVCBQNWSGYVEX-UHFFFAOYSA-N
XLogP2.32
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium?
The IUPAC name of 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium (CID 87928486) is 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium.
What is the SMILES notation for 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium?
The canonical SMILES for 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium is C=C(C)[N+]1([O-])CC(C)(C)C=CO1.
What is the InChIKey of 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium?
The InChIKey is POVCBQNWSGYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(2)10(11)7-9(3,4)5-6-12-10/h5-6H,1,7H2,2-4H3.
What are the key properties of 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium?
4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium has a molecular weight of 169.22 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-oxido-2-prop-1-en-2-yl-3H-oxazin-2-ium is sourced from PubChem (CID 87928486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).