1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one

C11H13N3O3 — CID 59438517

IUPAC1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one
SMILESCN1CC(c2ccncc2)([N+](=O)[O-])CCC1=O
InChIInChI=1S/C11H13N3O3/c1-13-8-11(14(16)17,5-2-10(13)15)9-3-6-12-7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeyVPLLOMLDDJQOGM-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.81
Rot. Bonds2

About 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one

1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one (PubChem CID 59438517) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one.

Molecular Properties

Compound Name1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one
PubChem CID59438517
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one
SMILESCN1CC(c2ccncc2)([N+](=O)[O-])CCC1=O
InChIInChI=1S/C11H13N3O3/c1-13-8-11(14(16)17,5-2-10(13)15)9-3-6-12-7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeyVPLLOMLDDJQOGM-UHFFFAOYSA-N
XLogP0.81
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
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 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one?
The IUPAC name of 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one (CID 59438517) is 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one.
What is the SMILES notation for 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one?
The canonical SMILES for 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one is CN1CC(c2ccncc2)([N+](=O)[O-])CCC1=O.
What is the InChIKey of 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one?
The InChIKey is VPLLOMLDDJQOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-13-8-11(14(16)17,5-2-10(13)15)9-3-6-12-7-4-9/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one?
1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one has a molecular weight of 235.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-5-pyridin-4-ylpiperidin-2-one is sourced from PubChem (CID 59438517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).