4-nitro-1-oxidopyridin-1-ium

C5H4N2O3 — CID 14300

IUPAC4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1
InChIInChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
InChIKeyRXKNNAKAVAHBNK-UHFFFAOYSA-N
MW140.10 g/mol
LogP0.23
Rot. Bonds1

About 4-nitro-1-oxidopyridin-1-ium

4-nitro-1-oxidopyridin-1-ium (PubChem CID 14300) has the molecular formula C5H4N2O3 and a molecular weight of 140.10 g/mol. Its IUPAC name is 4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-nitro-1-oxidopyridin-1-ium
PubChem CID14300
Molecular FormulaC5H4N2O3
Molecular Weight140.10 g/mol
Exact Mass140.02
IUPAC Name4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])cc1
InChIInChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
InChIKeyRXKNNAKAVAHBNK-UHFFFAOYSA-N
XLogP0.23
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 4-nitro-1-oxidopyridin-1-ium (CID 14300) is 4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 4-nitro-1-oxidopyridin-1-ium is O=[N+]([O-])c1cc[n+]([O-])cc1.
What is the InChIKey of 4-nitro-1-oxidopyridin-1-ium?
The InChIKey is RXKNNAKAVAHBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H.
What are the key properties of 4-nitro-1-oxidopyridin-1-ium?
4-nitro-1-oxidopyridin-1-ium has a molecular weight of 140.10 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 14300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).