N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide

C13H15N3O4 — CID 74570841

IUPACN-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(=O)NC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-8-2-4-10(6-11(8)16(19)20)15-13(18)9-3-5-12(17)14-7-9/h2,4,6,9H,3,5,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyNPLMPKXPUMZVCL-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.37
Rot. Bonds3

About N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide

N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 74570841) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide
PubChem CID74570841
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC NameN-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(=O)NC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-8-2-4-10(6-11(8)16(19)20)15-13(18)9-3-5-12(17)14-7-9/h2,4,6,9H,3,5,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyNPLMPKXPUMZVCL-UHFFFAOYSA-N
XLogP1.37
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
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-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 78981663
N-(3-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83191745
N-(2-nitrophenyl)-6-oxopiperidine-3-carboxamide
CID 76872950
N-(3,4-difluorophenyl)-6-oxopiperidine-3-carboxamide
CID 78594911
N-(4-tert-butylphenyl)-6-oxopiperidine-3-carboxamide
CID 78272138
3-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 102777058
2-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-3-carboxamide
CID 79382754
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 18200116
(3R)-N-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39753290
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
N-(2-methyl-5-methylsulfonylphenyl)-6-oxopiperidine-3-carboxamide
CID 76873147
(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004794

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide (CID 74570841) is N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCC(=O)NC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is NPLMPKXPUMZVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8-2-4-10(6-11(8)16(19)20)15-13(18)9-3-5-12(17)14-7-9/h2,4,6,9H,3,5,7H2,1H3,(H,14,17)(H,15,18).
What are the key properties of N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide?
N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 277.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 74570841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).