1,4-dioxane;nitromethane;trioxane

C8H17NO7 — CID 88818330

IUPAC1,4-dioxane;nitromethane;trioxane
SMILESC1COCCO1.C1COOOC1.C[N+](=O)[O-]
InChIInChI=1S/C4H8O2.C3H6O3.CH3NO2/c1-2-6-4-3-5-1;1-2-4-6-5-3-1;1-2(3)4/h1-4H2;1-3H2;1H3
InChIKeyATVCVMNUXFSVMH-UHFFFAOYSA-N
MW239.22 g/mol
LogP0.20
Rot. Bonds

About 1,4-dioxane;nitromethane;trioxane

1,4-dioxane;nitromethane;trioxane (PubChem CID 88818330) has the molecular formula C8H17NO7 and a molecular weight of 239.22 g/mol. Its IUPAC name is 1,4-dioxane;nitromethane;trioxane.

Molecular Properties

Compound Name1,4-dioxane;nitromethane;trioxane
PubChem CID88818330
Molecular FormulaC8H17NO7
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Name1,4-dioxane;nitromethane;trioxane
SMILESC1COCCO1.C1COOOC1.C[N+](=O)[O-]
InChIInChI=1S/C4H8O2.C3H6O3.CH3NO2/c1-2-6-4-3-5-1;1-2-4-6-5-3-1;1-2(3)4/h1-4H2;1-3H2;1H3
InChIKeyATVCVMNUXFSVMH-UHFFFAOYSA-N
XLogP0.20
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,4-dioxane;nitromethane;trioxane 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 1,4-dioxane;nitromethane;trioxane?
The IUPAC name of 1,4-dioxane;nitromethane;trioxane (CID 88818330) is 1,4-dioxane;nitromethane;trioxane.
What is the SMILES notation for 1,4-dioxane;nitromethane;trioxane?
The canonical SMILES for 1,4-dioxane;nitromethane;trioxane is C1COCCO1.C1COOOC1.C[N+](=O)[O-].
What is the InChIKey of 1,4-dioxane;nitromethane;trioxane?
The InChIKey is ATVCVMNUXFSVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H6O3.CH3NO2/c1-2-6-4-3-5-1;1-2-4-6-5-3-1;1-2(3)4/h1-4H2;1-3H2;1H3.
What are the key properties of 1,4-dioxane;nitromethane;trioxane?
1,4-dioxane;nitromethane;trioxane has a molecular weight of 239.22 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;nitromethane;trioxane is sourced from PubChem (CID 88818330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).