[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate

C13H12N2O6 — CID 2627636

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCC1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O6/c16-11-5-2-6-14(11)12(17)8-21-13(18)9-3-1-4-10(7-9)15(19)20/h1,3-4,7H,2,5-6,8H2
InChIKeyZAYWSUXOADZUHU-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.90
Rot. Bonds4

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate (PubChem CID 2627636) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate
PubChem CID2627636
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCC1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O6/c16-11-5-2-6-14(11)12(17)8-21-13(18)9-3-1-4-10(7-9)15(19)20/h1,3-4,7H,2,5-6,8H2
InChIKeyZAYWSUXOADZUHU-UHFFFAOYSA-N
XLogP0.90
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.90
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate (CID 2627636) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate is O=C(OCC(=O)N1CCCC1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate?
The InChIKey is ZAYWSUXOADZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c16-11-5-2-6-14(11)12(17)8-21-13(18)9-3-1-4-10(7-9)15(19)20/h1,3-4,7H,2,5-6,8H2.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate has a molecular weight of 292.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-nitrobenzoate is sourced from PubChem (CID 2627636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).