6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one

C12H12F2N2O3 — CID 58431811

IUPAC6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one
SMILESCN1C(=O)CCC([N+](=O)[O-])C1c1cc(F)ccc1F
InChIInChI=1S/C12H12F2N2O3/c1-15-11(17)5-4-10(16(18)19)12(15)8-6-7(13)2-3-9(8)14/h2-3,6,10,12H,4-5H2,1H3
InChIKeyLUMUNLDIVIAHCR-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.90
Rot. Bonds2

About 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one

6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one (PubChem CID 58431811) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one
PubChem CID58431811
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one
SMILESCN1C(=O)CCC([N+](=O)[O-])C1c1cc(F)ccc1F
InChIInChI=1S/C12H12F2N2O3/c1-15-11(17)5-4-10(16(18)19)12(15)8-6-7(13)2-3-9(8)14/h2-3,6,10,12H,4-5H2,1H3
InChIKeyLUMUNLDIVIAHCR-UHFFFAOYSA-N
XLogP1.90
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.90
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 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one?
The IUPAC name of 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one (CID 58431811) is 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one?
The canonical SMILES for 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one is CN1C(=O)CCC([N+](=O)[O-])C1c1cc(F)ccc1F.
What is the InChIKey of 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one?
The InChIKey is LUMUNLDIVIAHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-15-11(17)5-4-10(16(18)19)12(15)8-6-7(13)2-3-9(8)14/h2-3,6,10,12H,4-5H2,1H3.
What are the key properties of 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one?
6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one has a molecular weight of 270.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)-1-methyl-5-nitropiperidin-2-one is sourced from PubChem (CID 58431811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).