ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate

C15H14N2O7 — CID 19898272

IUPACethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C(=O)C2C(=O)CCNC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O7/c1-2-24-15(21)8-3-4-9(10(7-8)17(22)23)13(19)12-11(18)5-6-16-14(12)20/h3-4,7,12H,2,5-6H2,1H3,(H,16,20)
InChIKeyHBDLAFMVDDDIIA-UHFFFAOYSA-N
MW334.28 g/mol
LogP0.66
Rot. Bonds5

About ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate

ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate (PubChem CID 19898272) has the molecular formula C15H14N2O7 and a molecular weight of 334.28 g/mol. Its IUPAC name is ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate
PubChem CID19898272
Molecular FormulaC15H14N2O7
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Nameethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C(=O)C2C(=O)CCNC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O7/c1-2-24-15(21)8-3-4-9(10(7-8)17(22)23)13(19)12-11(18)5-6-16-14(12)20/h3-4,7,12H,2,5-6H2,1H3,(H,16,20)
InChIKeyHBDLAFMVDDDIIA-UHFFFAOYSA-N
XLogP0.66
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 4-ethyl-3-nitrobenzoate
CID 43448997
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethane;ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709066
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate (CID 19898272) is ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate is CCOC(=O)c1ccc(C(=O)C2C(=O)CCNC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate?
The InChIKey is HBDLAFMVDDDIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O7/c1-2-24-15(21)8-3-4-9(10(7-8)17(22)23)13(19)12-11(18)5-6-16-14(12)20/h3-4,7,12H,2,5-6H2,1H3,(H,16,20).
What are the key properties of ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate?
ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate has a molecular weight of 334.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dioxopiperidine-3-carbonyl)-3-nitrobenzoate is sourced from PubChem (CID 19898272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).