3-nitro-1-phenacylpyridin-2-one

C13H10N2O4 — CID 569447

IUPAC3-nitro-1-phenacylpyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccccc1
InChIInChI=1S/C13H10N2O4/c16-12(10-5-2-1-3-6-10)9-14-8-4-7-11(13(14)17)15(18)19/h1-8H,9H2
InChIKeySTZUXZFCUKXUCO-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.64
Rot. Bonds4

About 3-nitro-1-phenacylpyridin-2-one

3-nitro-1-phenacylpyridin-2-one (PubChem CID 569447) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-nitro-1-phenacylpyridin-2-one.

Molecular Properties

Compound Name3-nitro-1-phenacylpyridin-2-one
PubChem CID569447
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name3-nitro-1-phenacylpyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccccc1
InChIInChI=1S/C13H10N2O4/c16-12(10-5-2-1-3-6-10)9-14-8-4-7-11(13(14)17)15(18)19/h1-8H,9H2
InChIKeySTZUXZFCUKXUCO-UHFFFAOYSA-N
XLogP1.64
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.64
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-phenacylpyridin-2-one?
The IUPAC name of 3-nitro-1-phenacylpyridin-2-one (CID 569447) is 3-nitro-1-phenacylpyridin-2-one.
What is the SMILES notation for 3-nitro-1-phenacylpyridin-2-one?
The canonical SMILES for 3-nitro-1-phenacylpyridin-2-one is O=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccccc1.
What is the InChIKey of 3-nitro-1-phenacylpyridin-2-one?
The InChIKey is STZUXZFCUKXUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-12(10-5-2-1-3-6-10)9-14-8-4-7-11(13(14)17)15(18)19/h1-8H,9H2.
What are the key properties of 3-nitro-1-phenacylpyridin-2-one?
3-nitro-1-phenacylpyridin-2-one has a molecular weight of 258.23 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-phenacylpyridin-2-one is sourced from PubChem (CID 569447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).