5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole

C5H7N3O5 — CID 119096919

IUPAC5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole
SMILESCC1(C)ON=C([N+](=O)[O-])C1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O5/c1-5(2)3(7(9)10)4(6-13-5)8(11)12/h3H,1-2H3
InChIKeyVSGXXTODCQZETB-UHFFFAOYSA-N
MW189.13 g/mol
LogP0.03
Rot. Bonds1

About 5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole

5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole (PubChem CID 119096919) has the molecular formula C5H7N3O5 and a molecular weight of 189.13 g/mol. Its IUPAC name is 5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole.

Molecular Properties

Compound Name5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole
PubChem CID119096919
Molecular FormulaC5H7N3O5
Molecular Weight189.13 g/mol
Exact Mass189.04
IUPAC Name5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole
SMILESCC1(C)ON=C([N+](=O)[O-])C1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O5/c1-5(2)3(7(9)10)4(6-13-5)8(11)12/h3H,1-2H3
InChIKeyVSGXXTODCQZETB-UHFFFAOYSA-N
XLogP0.03
TPSA107.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dinitro-4H-1,2-oxazole 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-dinitro-4H-1,2-oxazole?
The IUPAC name of 5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole (CID 119096919) is 5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole.
What is the SMILES notation for 5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole?
The canonical SMILES for 5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole is CC1(C)ON=C([N+](=O)[O-])C1[N+](=O)[O-].
What is the InChIKey of 5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole?
The InChIKey is VSGXXTODCQZETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O5/c1-5(2)3(7(9)10)4(6-13-5)8(11)12/h3H,1-2H3.
What are the key properties of 5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole?
5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole has a molecular weight of 189.13 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3,4-dinitro-4H-1,2-oxazole is sourced from PubChem (CID 119096919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).