5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one

C12H9FN2O3 — CID 57354875

IUPAC5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc(Cc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9FN2O3/c13-10-3-1-8(2-4-10)5-9-6-11(15(17)18)12(16)14-7-9/h1-4,6-7H,5H2,(H,14,16)
InChIKeyCUYXBYKZNMCVND-UHFFFAOYSA-N
MW248.21 g/mol
LogP2.01
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one

5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one (PubChem CID 57354875) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one
PubChem CID57354875
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc(Cc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9FN2O3/c13-10-3-1-8(2-4-10)5-9-6-11(15(17)18)12(16)14-7-9/h1-4,6-7H,5H2,(H,14,16)
InChIKeyCUYXBYKZNMCVND-UHFFFAOYSA-N
XLogP2.01
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 52.01
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 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one (CID 57354875) is 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one is O=c1[nH]cc(Cc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one?
The InChIKey is CUYXBYKZNMCVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c13-10-3-1-8(2-4-10)5-9-6-11(15(17)18)12(16)14-7-9/h1-4,6-7H,5H2,(H,14,16).
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one?
5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one has a molecular weight of 248.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 57354875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).