3-nitro-1-(2-oxopropyl)pyridin-4-one

C8H8N2O4 — CID 80602737

IUPAC3-nitro-1-(2-oxopropyl)pyridin-4-one
SMILESCC(=O)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c1-6(11)4-9-3-2-8(12)7(5-9)10(13)14/h2-3,5H,4H2,1H3
InChIKeyCWIIYLXSDKCVGQ-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.35
Rot. Bonds3

About 3-nitro-1-(2-oxopropyl)pyridin-4-one

3-nitro-1-(2-oxopropyl)pyridin-4-one (PubChem CID 80602737) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-nitro-1-(2-oxopropyl)pyridin-4-one.

Molecular Properties

Compound Name3-nitro-1-(2-oxopropyl)pyridin-4-one
PubChem CID80602737
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name3-nitro-1-(2-oxopropyl)pyridin-4-one
SMILESCC(=O)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c1-6(11)4-9-3-2-8(12)7(5-9)10(13)14/h2-3,5H,4H2,1H3
InChIKeyCWIIYLXSDKCVGQ-UHFFFAOYSA-N
XLogP0.35
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-nitro-1-(2-oxopropyl)pyridin-4-one?
The IUPAC name of 3-nitro-1-(2-oxopropyl)pyridin-4-one (CID 80602737) is 3-nitro-1-(2-oxopropyl)pyridin-4-one.
What is the SMILES notation for 3-nitro-1-(2-oxopropyl)pyridin-4-one?
The canonical SMILES for 3-nitro-1-(2-oxopropyl)pyridin-4-one is CC(=O)Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-1-(2-oxopropyl)pyridin-4-one?
The InChIKey is CWIIYLXSDKCVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-6(11)4-9-3-2-8(12)7(5-9)10(13)14/h2-3,5H,4H2,1H3.
What are the key properties of 3-nitro-1-(2-oxopropyl)pyridin-4-one?
3-nitro-1-(2-oxopropyl)pyridin-4-one has a molecular weight of 196.16 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2-oxopropyl)pyridin-4-one is sourced from PubChem (CID 80602737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).