ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one

C10H16N2O3 — CID 144663698

IUPACethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one
SMILESCC.Cc1[nH]c(C)c([N+](=O)[O-])c(=O)c1C
InChIInChI=1S/C8H10N2O3.C2H6/c1-4-5(2)9-6(3)7(8(4)11)10(12)13;1-2/h1-3H3,(H,9,11);1-2H3
InChIKeyIBRGLKKHUMYUFQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.23
Rot. Bonds1

About ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one

ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one (PubChem CID 144663698) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one.

Molecular Properties

Compound Nameethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one
PubChem CID144663698
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one
SMILESCC.Cc1[nH]c(C)c([N+](=O)[O-])c(=O)c1C
InChIInChI=1S/C8H10N2O3.C2H6/c1-4-5(2)9-6(3)7(8(4)11)10(12)13;1-2/h1-3H3,(H,9,11);1-2H3
InChIKeyIBRGLKKHUMYUFQ-UHFFFAOYSA-N
XLogP2.23
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one?
The IUPAC name of ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one (CID 144663698) is ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one.
What is the SMILES notation for ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one?
The canonical SMILES for ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one is CC.Cc1[nH]c(C)c([N+](=O)[O-])c(=O)c1C.
What is the InChIKey of ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one?
The InChIKey is IBRGLKKHUMYUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3.C2H6/c1-4-5(2)9-6(3)7(8(4)11)10(12)13;1-2/h1-3H3,(H,9,11);1-2H3.
What are the key properties of ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one?
ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one has a molecular weight of 212.25 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,6-trimethyl-5-nitro-1H-pyridin-4-one is sourced from PubChem (CID 144663698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).