3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium

C7H10N2O3 — CID 86720750

IUPAC3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium
SMILESCC1=CCC(C)([N+](=O)[O-])C=[N+]1[O-]
InChIInChI=1S/C7H10N2O3/c1-6-3-4-7(2,9(11)12)5-8(6)10/h3,5H,4H2,1-2H3
InChIKeyXQFQAYWVNGTFRH-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.91
Rot. Bonds1

About 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium

3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium (PubChem CID 86720750) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium.

Molecular Properties

Compound Name3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium
PubChem CID86720750
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium
SMILESCC1=CCC(C)([N+](=O)[O-])C=[N+]1[O-]
InChIInChI=1S/C7H10N2O3/c1-6-3-4-7(2,9(11)12)5-8(6)10/h3,5H,4H2,1-2H3
InChIKeyXQFQAYWVNGTFRH-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
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 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium?
The IUPAC name of 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium (CID 86720750) is 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium.
What is the SMILES notation for 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium?
The canonical SMILES for 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium is CC1=CCC(C)([N+](=O)[O-])C=[N+]1[O-].
What is the InChIKey of 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium?
The InChIKey is XQFQAYWVNGTFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-6-3-4-7(2,9(11)12)5-8(6)10/h3,5H,4H2,1-2H3.
What are the key properties of 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium?
3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium has a molecular weight of 170.17 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3-nitro-1-oxido-4H-pyridin-1-ium is sourced from PubChem (CID 86720750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).