3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one

C12H13FN2O3 — CID 59438430

IUPAC3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one
SMILESCN1CC(c2ccccc2)([N+](=O)[O-])CC(F)C1=O
InChIInChI=1S/C12H13FN2O3/c1-14-8-12(15(17)18,7-10(13)11(14)16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeySUZDTZRAMIWOBD-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.36
Rot. Bonds2

About 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one

3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one (PubChem CID 59438430) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one.

Molecular Properties

Compound Name3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one
PubChem CID59438430
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one
SMILESCN1CC(c2ccccc2)([N+](=O)[O-])CC(F)C1=O
InChIInChI=1S/C12H13FN2O3/c1-14-8-12(15(17)18,7-10(13)11(14)16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeySUZDTZRAMIWOBD-UHFFFAOYSA-N
XLogP1.36
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
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 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one?
The IUPAC name of 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one (CID 59438430) is 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one.
What is the SMILES notation for 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one?
The canonical SMILES for 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one is CN1CC(c2ccccc2)([N+](=O)[O-])CC(F)C1=O.
What is the InChIKey of 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one?
The InChIKey is SUZDTZRAMIWOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-14-8-12(15(17)18,7-10(13)11(14)16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one?
3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one has a molecular weight of 252.25 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-5-nitro-5-phenylpiperidin-2-one is sourced from PubChem (CID 59438430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).