2,6-dimethyl-3-nitro-3H-pyridin-4-one

C7H8N2O3 — CID 78198784

IUPAC2,6-dimethyl-3-nitro-3H-pyridin-4-one
SMILESCC1=CC(=O)C([N+](=O)[O-])C(C)=N1
InChIInChI=1S/C7H8N2O3/c1-4-3-6(10)7(9(11)12)5(2)8-4/h3,7H,1-2H3
InChIKeyQDBBSQKWUNTMAO-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.58
Rot. Bonds1

About 2,6-dimethyl-3-nitro-3H-pyridin-4-one

2,6-dimethyl-3-nitro-3H-pyridin-4-one (PubChem CID 78198784) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2,6-dimethyl-3-nitro-3H-pyridin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-nitro-3H-pyridin-4-one
PubChem CID78198784
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name2,6-dimethyl-3-nitro-3H-pyridin-4-one
SMILESCC1=CC(=O)C([N+](=O)[O-])C(C)=N1
InChIInChI=1S/C7H8N2O3/c1-4-3-6(10)7(9(11)12)5(2)8-4/h3,7H,1-2H3
InChIKeyQDBBSQKWUNTMAO-UHFFFAOYSA-N
XLogP0.58
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-nitro-3H-pyridin-4-one?
The IUPAC name of 2,6-dimethyl-3-nitro-3H-pyridin-4-one (CID 78198784) is 2,6-dimethyl-3-nitro-3H-pyridin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-nitro-3H-pyridin-4-one?
The canonical SMILES for 2,6-dimethyl-3-nitro-3H-pyridin-4-one is CC1=CC(=O)C([N+](=O)[O-])C(C)=N1.
What is the InChIKey of 2,6-dimethyl-3-nitro-3H-pyridin-4-one?
The InChIKey is QDBBSQKWUNTMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-4-3-6(10)7(9(11)12)5(2)8-4/h3,7H,1-2H3.
What are the key properties of 2,6-dimethyl-3-nitro-3H-pyridin-4-one?
2,6-dimethyl-3-nitro-3H-pyridin-4-one has a molecular weight of 168.15 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-nitro-3H-pyridin-4-one is sourced from PubChem (CID 78198784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).