ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate

C14H16N2O5 — CID 118347939

IUPACethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H16N2O5/c1-2-21-13(17)9-15-8-7-12(14(15)18)10-3-5-11(6-4-10)16(19)20/h3-6,12H,2,7-9H2,1H3
InChIKeyZNHFQPXTECRATM-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.47
Rot. Bonds5

About ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate

ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate (PubChem CID 118347939) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate
PubChem CID118347939
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H16N2O5/c1-2-21-13(17)9-15-8-7-12(14(15)18)10-3-5-11(6-4-10)16(19)20/h3-6,12H,2,7-9H2,1H3
InChIKeyZNHFQPXTECRATM-UHFFFAOYSA-N
XLogP1.47
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate (CID 118347939) is ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate is CCOC(=O)CN1CCC(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate?
The InChIKey is ZNHFQPXTECRATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-21-13(17)9-15-8-7-12(14(15)18)10-3-5-11(6-4-10)16(19)20/h3-6,12H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate?
ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate has a molecular weight of 292.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-nitrophenyl)-2-oxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 118347939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).