2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium

C7H10N2O3 — CID 45382144

IUPAC2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium
SMILESCC1C([N+](=O)[O-])=CC=[N+]([O-])C1C
InChIInChI=1S/C7H10N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-6H,1-2H3
InChIKeyQVISJQOGXLMQHV-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.77
Rot. Bonds1

About 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium

2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium (PubChem CID 45382144) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium
PubChem CID45382144
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium
SMILESCC1C([N+](=O)[O-])=CC=[N+]([O-])C1C
InChIInChI=1S/C7H10N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-6H,1-2H3
InChIKeyQVISJQOGXLMQHV-UHFFFAOYSA-N
XLogP0.77
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.77
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium?
The IUPAC name of 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium (CID 45382144) is 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium?
The canonical SMILES for 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium is CC1C([N+](=O)[O-])=CC=[N+]([O-])C1C.
What is the InChIKey of 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium?
The InChIKey is QVISJQOGXLMQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-6H,1-2H3.
What are the key properties of 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium?
2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium has a molecular weight of 170.17 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-nitro-1-oxido-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 45382144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).