4-Nitro-1-oxido-2,3-dihydropyridin-1-ium

C5H6N2O3 — CID 89134134

IUPAC4-nitro-1-oxido-2,3-dihydropyridin-1-ium
SMILESC1C[N+](=CC=C1[N+](=O)[O-])[O-]
InChIInChI=1S/C5H6N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1,3H,2,4H2
InChIKeyYIDCLZTXASBQQG-UHFFFAOYSA-N
MW142.11 g/mol
LogP-1.50
Rot. Bonds

About 4-Nitro-1-oxido-2,3-dihydropyridin-1-ium

4-Nitro-1-oxido-2,3-dihydropyridin-1-ium (PubChem CID 89134134) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is 4-nitro-1-oxido-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name4-Nitro-1-oxido-2,3-dihydropyridin-1-ium
PubChem CID89134134
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Name4-nitro-1-oxido-2,3-dihydropyridin-1-ium
SMILESC1C[N+](=CC=C1[N+](=O)[O-])[O-]
InChIInChI=1S/C5H6N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1,3H,2,4H2
InChIKeyYIDCLZTXASBQQG-UHFFFAOYSA-N
XLogP-1.50
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity213

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-Nitro-2,3-dihydropyridine
CID 17882915
5-Nitro-2,3-dihydropyridine
CID 53786735
3,5-Dinitro-2,5-dihydropyridine
CID 54067967
5-nitro-3H-pyridine-2-thione
CID 56998394
4-nitro-3H-pyridin-2-one
CID 57271645
2-Ethyl-5-nitro-2,3-dihydropyridine
CID 118155973
6-Methyl-5-nitro-2,3-dihydropyridine
CID 129196315
2-Chloro-4-nitro-2,3-dihydropyridine
CID 144318728
2,3-Dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium
CID 45382144

Frequently Asked Questions

What is the IUPAC name of 4-Nitro-1-oxido-2,3-dihydropyridin-1-ium?
The IUPAC name of 4-Nitro-1-oxido-2,3-dihydropyridin-1-ium (CID 89134134) is 4-nitro-1-oxido-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 4-Nitro-1-oxido-2,3-dihydropyridin-1-ium?
The canonical SMILES for 4-Nitro-1-oxido-2,3-dihydropyridin-1-ium is C1C[N+](=CC=C1[N+](=O)[O-])[O-].
What is the InChIKey of 4-Nitro-1-oxido-2,3-dihydropyridin-1-ium?
The InChIKey is YIDCLZTXASBQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1,3H,2,4H2.
What are the key properties of 4-Nitro-1-oxido-2,3-dihydropyridin-1-ium?
4-Nitro-1-oxido-2,3-dihydropyridin-1-ium has a molecular weight of 142.11 g/mol, XLogP of -1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Nitro-1-oxido-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 89134134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).