2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

C9H10N2O5 — CID 138544082

IUPAC2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
SMILESCOCC1COc2nccc([N+](=O)[O-])c2O1
InChIInChI=1S/C9H10N2O5/c1-14-4-6-5-15-9-8(16-6)7(11(12)13)2-3-10-9/h2-3,6H,4-5H2,1H3
InChIKeyQHCBSFVNUSLVGW-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.78
Rot. Bonds3

About 2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine (PubChem CID 138544082) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine.

Molecular Properties

Compound Name2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
PubChem CID138544082
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
SMILESCOCC1COc2nccc([N+](=O)[O-])c2O1
InChIInChI=1S/C9H10N2O5/c1-14-4-6-5-15-9-8(16-6)7(11(12)13)2-3-10-9/h2-3,6H,4-5H2,1H3
InChIKeyQHCBSFVNUSLVGW-UHFFFAOYSA-N
XLogP0.78
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
The IUPAC name of 2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine (CID 138544082) is 2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine.
What is the SMILES notation for 2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
The canonical SMILES for 2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine is COCC1COc2nccc([N+](=O)[O-])c2O1.
What is the InChIKey of 2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
The InChIKey is QHCBSFVNUSLVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-14-4-6-5-15-9-8(16-6)7(11(12)13)2-3-10-9/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine?
2-(methoxymethyl)-8-nitro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine has a molecular weight of 226.19 g/mol, XLogP of 0.78, 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-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine is sourced from PubChem (CID 138544082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).