5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole

C10H10N2O4 — CID 11253026

IUPAC5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole
SMILESCC1(C)ON=C(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C10H10N2O4/c1-10(2)15-9(11-16-10)7-3-5-8(6-4-7)12(13)14/h3-6H,1-2H3
InChIKeyCSCHUNCLGYTCDF-UHFFFAOYSA-N
MW222.20 g/mol
LogP2.04
Rot. Bonds2

About 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole

5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole (PubChem CID 11253026) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole
PubChem CID11253026
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole
SMILESCC1(C)ON=C(c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C10H10N2O4/c1-10(2)15-9(11-16-10)7-3-5-8(6-4-7)12(13)14/h3-6H,1-2H3
InChIKeyCSCHUNCLGYTCDF-UHFFFAOYSA-N
XLogP2.04
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole 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 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole?
The IUPAC name of 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole (CID 11253026) is 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole.
What is the SMILES notation for 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole?
The canonical SMILES for 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole is CC1(C)ON=C(c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole?
The InChIKey is CSCHUNCLGYTCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-10(2)15-9(11-16-10)7-3-5-8(6-4-7)12(13)14/h3-6H,1-2H3.
What are the key properties of 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole?
5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole has a molecular weight of 222.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-nitrophenyl)-1,4,2-dioxazole is sourced from PubChem (CID 11253026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).