ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate

C14H14N2O6 — CID 156782332

IUPACethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=O
InChIInChI=1S/C14H14N2O6/c1-2-22-14(19)11-7-8-15(13(18)12(11)17)9-3-5-10(6-4-9)16(20)21/h3-6,11H,2,7-8H2,1H3
InChIKeyBESIILRODRSIMF-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.08
Rot. Bonds4

About ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate

ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate (PubChem CID 156782332) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate
PubChem CID156782332
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Nameethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=O
InChIInChI=1S/C14H14N2O6/c1-2-22-14(19)11-7-8-15(13(18)12(11)17)9-3-5-10(6-4-9)16(20)21/h3-6,11H,2,7-8H2,1H3
InChIKeyBESIILRODRSIMF-UHFFFAOYSA-N
XLogP1.08
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
ethyl (2R,3S)-2-(4-nitrophenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 6584478
ethyl (2S,3R)-2-(2-fluorophenyl)-1-(4-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7561891
ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11711790
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate (CID 156782332) is ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=O.
What is the InChIKey of ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate?
The InChIKey is BESIILRODRSIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-2-22-14(19)11-7-8-15(13(18)12(11)17)9-3-5-10(6-4-9)16(20)21/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate?
ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate has a molecular weight of 306.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate is sourced from PubChem (CID 156782332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).