5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one

C13H16FN3O3 — CID 107349218

IUPAC5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
SMILESCN1CC(NCc2cccc([N+](=O)[O-])c2F)CCC1=O
InChIInChI=1S/C13H16FN3O3/c1-16-8-10(5-6-12(16)18)15-7-9-3-2-4-11(13(9)14)17(19)20/h2-4,10,15H,5-8H2,1H3
InChIKeyIAAMKSLNQAIKOC-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.44
Rot. Bonds4

About 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one

5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one (PubChem CID 107349218) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
PubChem CID107349218
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
SMILESCN1CC(NCc2cccc([N+](=O)[O-])c2F)CCC1=O
InChIInChI=1S/C13H16FN3O3/c1-16-8-10(5-6-12(16)18)15-7-9-3-2-4-11(13(9)14)17(19)20/h2-4,10,15H,5-8H2,1H3
InChIKeyIAAMKSLNQAIKOC-UHFFFAOYSA-N
XLogP1.44
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.44
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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Related Compounds

N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
1-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090
5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
CID 107349177
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 107349256
5-[(2,5-difluorophenyl)methylamino]-1-methylpiperidin-2-one
CID 64656505
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 107348903
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 107349886
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
N-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetamide
CID 107348962
1-methyl-5-[(6-methyl-2-pyridinyl)methylamino]piperidin-2-one
CID 79267253

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one?
The IUPAC name of 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one (CID 107349218) is 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one is CN1CC(NCc2cccc([N+](=O)[O-])c2F)CCC1=O.
What is the InChIKey of 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one?
The InChIKey is IAAMKSLNQAIKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-16-8-10(5-6-12(16)18)15-7-9-3-2-4-11(13(9)14)17(19)20/h2-4,10,15H,5-8H2,1H3.
What are the key properties of 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one?
5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one has a molecular weight of 281.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one is sourced from PubChem (CID 107349218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).