3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole

C12H15NO2 — CID 135280590

IUPAC3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole
SMILESC=CC1C=CC(C2=NOC(C)(C)O2)=CC1
InChIInChI=1S/C12H15NO2/c1-4-9-5-7-10(8-6-9)11-13-15-12(2,3)14-11/h4-5,7-9H,1,6H2,2-3H3
InChIKeyNWMPSIDVZDTNLU-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.77
Rot. Bonds2

About 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole

3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole (PubChem CID 135280590) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole.

Molecular Properties

Compound Name3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole
PubChem CID135280590
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole
SMILESC=CC1C=CC(C2=NOC(C)(C)O2)=CC1
InChIInChI=1S/C12H15NO2/c1-4-9-5-7-10(8-6-9)11-13-15-12(2,3)14-11/h4-5,7-9H,1,6H2,2-3H3
InChIKeyNWMPSIDVZDTNLU-UHFFFAOYSA-N
XLogP2.77
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole?
The IUPAC name of 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole (CID 135280590) is 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole.
What is the SMILES notation for 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole?
The canonical SMILES for 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole is C=CC1C=CC(C2=NOC(C)(C)O2)=CC1.
What is the InChIKey of 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole?
The InChIKey is NWMPSIDVZDTNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-9-5-7-10(8-6-9)11-13-15-12(2,3)14-11/h4-5,7-9H,1,6H2,2-3H3.
What are the key properties of 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole?
3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole has a molecular weight of 205.26 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylcyclohexa-1,5-dien-1-yl)-5,5-dimethyl-1,4,2-dioxazole is sourced from PubChem (CID 135280590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).