4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one

C10H11F2N3O3 — CID 118615166

IUPAC4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]ccc(N2CCC(F)(F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11F2N3O3/c11-10(12)2-5-14(6-3-10)7-1-4-13-9(16)8(7)15(17)18/h1,4H,2-3,5-6H2,(H,13,16)
InChIKeyLGCZKWKKAMJLFU-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.52
Rot. Bonds2

About 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one

4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one (PubChem CID 118615166) has the molecular formula C10H11F2N3O3 and a molecular weight of 259.21 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one
PubChem CID118615166
Molecular FormulaC10H11F2N3O3
Molecular Weight259.21 g/mol
Exact Mass259.08
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]ccc(N2CCC(F)(F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11F2N3O3/c11-10(12)2-5-14(6-3-10)7-1-4-13-9(16)8(7)15(17)18/h1,4H,2-3,5-6H2,(H,13,16)
InChIKeyLGCZKWKKAMJLFU-UHFFFAOYSA-N
XLogP1.52
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one (CID 118615166) is 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one is O=c1[nH]ccc(N2CCC(F)(F)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one?
The InChIKey is LGCZKWKKAMJLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O3/c11-10(12)2-5-14(6-3-10)7-1-4-13-9(16)8(7)15(17)18/h1,4H,2-3,5-6H2,(H,13,16).
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one?
4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one has a molecular weight of 259.21 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 118615166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).