2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium

C9H10N2O6 — CID 138543731

IUPAC2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium
SMILESCOCC1COc2c(c([N+](=O)[O-])cc[n+]2[O-])O1
InChIInChI=1S/C9H10N2O6/c1-15-4-6-5-16-9-8(17-6)7(11(13)14)2-3-10(9)12/h2-3,6H,4-5H2,1H3
InChIKeyRWMRPOHURQWJJL-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.01
Rot. Bonds3

About 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium

2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium (PubChem CID 138543731) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium.

Molecular Properties

Compound Name2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium
PubChem CID138543731
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium
SMILESCOCC1COc2c(c([N+](=O)[O-])cc[n+]2[O-])O1
InChIInChI=1S/C9H10N2O6/c1-15-4-6-5-16-9-8(17-6)7(11(13)14)2-3-10(9)12/h2-3,6H,4-5H2,1H3
InChIKeyRWMRPOHURQWJJL-UHFFFAOYSA-N
XLogP0.01
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-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 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium?
The IUPAC name of 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium (CID 138543731) is 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium.
What is the SMILES notation for 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium?
The canonical SMILES for 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium is COCC1COc2c(c([N+](=O)[O-])cc[n+]2[O-])O1.
What is the InChIKey of 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium?
The InChIKey is RWMRPOHURQWJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c1-15-4-6-5-16-9-8(17-6)7(11(13)14)2-3-10(9)12/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium?
2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium has a molecular weight of 242.19 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium is sourced from PubChem (CID 138543731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).