1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one

C13H9FN2O4 — CID 62102294

IUPAC1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1cccc(F)c1
InChIInChI=1S/C13H9FN2O4/c14-10-4-1-3-9(7-10)12(17)8-15-6-2-5-11(13(15)18)16(19)20/h1-7H,8H2
InChIKeyIGYHQHMPJRZGFB-UHFFFAOYSA-N
MW276.22 g/mol
LogP1.78
Rot. Bonds4

About 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one

1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62102294) has the molecular formula C13H9FN2O4 and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62102294
Molecular FormulaC13H9FN2O4
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Name1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1cccc(F)c1
InChIInChI=1S/C13H9FN2O4/c14-10-4-1-3-9(7-10)12(17)8-15-6-2-5-11(13(15)18)16(19)20/h1-7H,8H2
InChIKeyIGYHQHMPJRZGFB-UHFFFAOYSA-N
XLogP1.78
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 51.78
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 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62102294) is 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one is O=C(Cn1cccc([N+](=O)[O-])c1=O)c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is IGYHQHMPJRZGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4/c14-10-4-1-3-9(7-10)12(17)8-15-6-2-5-11(13(15)18)16(19)20/h1-7H,8H2.
What are the key properties of 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one has a molecular weight of 276.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62102294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).