2,5-diethyl-4-nitro-1-oxidopyridin-1-ium

C9H12N2O3 — CID 134096694

IUPAC2,5-diethyl-4-nitro-1-oxidopyridin-1-ium
SMILESCCc1c[n+]([O-])c(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3/c1-3-7-6-10(12)8(4-2)5-9(7)11(13)14/h5-6H,3-4H2,1-2H3
InChIKeyAPVVYVRENZNJKE-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.35
Rot. Bonds3

About 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium

2,5-diethyl-4-nitro-1-oxidopyridin-1-ium (PubChem CID 134096694) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2,5-diethyl-4-nitro-1-oxidopyridin-1-ium
PubChem CID134096694
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2,5-diethyl-4-nitro-1-oxidopyridin-1-ium
SMILESCCc1c[n+]([O-])c(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3/c1-3-7-6-10(12)8(4-2)5-9(7)11(13)14/h5-6H,3-4H2,1-2H3
InChIKeyAPVVYVRENZNJKE-UHFFFAOYSA-N
XLogP1.35
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.35
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 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium (CID 134096694) is 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium is CCc1c[n+]([O-])c(CC)cc1[N+](=O)[O-].
What is the InChIKey of 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is APVVYVRENZNJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-7-6-10(12)8(4-2)5-9(7)11(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium?
2,5-diethyl-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 196.21 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 134096694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).