ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate

C14H14N2O6 — CID 2835326

IUPACethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H14N2O6/c1-2-22-13(18)8-15-12(17)7-11(14(15)19)9-3-5-10(6-4-9)16(20)21/h3-6,11H,2,7-8H2,1H3
InChIKeyNMRPOHVKAQYACD-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.00
Rot. Bonds5

About ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate

ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 2835326) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate
PubChem CID2835326
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Nameethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H14N2O6/c1-2-22-13(18)8-15-12(17)7-11(14(15)19)9-3-5-10(6-4-9)16(20)21/h3-6,11H,2,7-8H2,1H3
InChIKeyNMRPOHVKAQYACD-UHFFFAOYSA-N
XLogP1.00
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate (CID 2835326) is ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate is CCOC(=O)CN1C(=O)CC(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate?
The InChIKey is NMRPOHVKAQYACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-2-22-13(18)8-15-12(17)7-11(14(15)19)9-3-5-10(6-4-9)16(20)21/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate?
ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 306.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-nitrophenyl)-2,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 2835326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).