5-nitro-[1,3]dioxolo[4,5-b]pyridine

C6H4N2O4 — CID 131206454

IUPAC5-nitro-[1,3]dioxolo[4,5-b]pyridine
SMILESO=[N+]([O-])c1ccc2c(n1)OCO2
InChIInChI=1S/C6H4N2O4/c9-8(10)5-2-1-4-6(7-5)12-3-11-4/h1-2H,3H2
InChIKeyKIIRUKFQOVIJNK-UHFFFAOYSA-N
MW168.11 g/mol
LogP0.72
Rot. Bonds1

About 5-nitro-[1,3]dioxolo[4,5-b]pyridine

5-nitro-[1,3]dioxolo[4,5-b]pyridine (PubChem CID 131206454) has the molecular formula C6H4N2O4 and a molecular weight of 168.11 g/mol. Its IUPAC name is 5-nitro-[1,3]dioxolo[4,5-b]pyridine.

Molecular Properties

Compound Name5-nitro-[1,3]dioxolo[4,5-b]pyridine
PubChem CID131206454
Molecular FormulaC6H4N2O4
Molecular Weight168.11 g/mol
Exact Mass168.02
IUPAC Name5-nitro-[1,3]dioxolo[4,5-b]pyridine
SMILESO=[N+]([O-])c1ccc2c(n1)OCO2
InChIInChI=1S/C6H4N2O4/c9-8(10)5-2-1-4-6(7-5)12-3-11-4/h1-2H,3H2
InChIKeyKIIRUKFQOVIJNK-UHFFFAOYSA-N
XLogP0.72
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 50.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-[1,3]dioxolo[4,5-b]pyridine?
The IUPAC name of 5-nitro-[1,3]dioxolo[4,5-b]pyridine (CID 131206454) is 5-nitro-[1,3]dioxolo[4,5-b]pyridine.
What is the SMILES notation for 5-nitro-[1,3]dioxolo[4,5-b]pyridine?
The canonical SMILES for 5-nitro-[1,3]dioxolo[4,5-b]pyridine is O=[N+]([O-])c1ccc2c(n1)OCO2.
What is the InChIKey of 5-nitro-[1,3]dioxolo[4,5-b]pyridine?
The InChIKey is KIIRUKFQOVIJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4/c9-8(10)5-2-1-4-6(7-5)12-3-11-4/h1-2H,3H2.
What are the key properties of 5-nitro-[1,3]dioxolo[4,5-b]pyridine?
5-nitro-[1,3]dioxolo[4,5-b]pyridine has a molecular weight of 168.11 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-[1,3]dioxolo[4,5-b]pyridine is sourced from PubChem (CID 131206454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).