(2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C17H17N3O7 — CID 3929657

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)N1CCCCC1
InChIInChI=1S/C17H17N3O7/c21-13(18-7-2-1-3-8-18)10-27-14(22)9-19-16(23)11-5-4-6-12(20(25)26)15(11)17(19)24/h4-6H,1-3,7-10H2
InChIKeyJAQLFSIHYOPODZ-UHFFFAOYSA-N
MW375.34 g/mol
LogP0.75
Rot. Bonds5

About (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

(2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 3929657) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID3929657
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)N1CCCCC1
InChIInChI=1S/C17H17N3O7/c21-13(18-7-2-1-3-8-18)10-27-14(22)9-19-16(23)11-5-4-6-12(20(25)26)15(11)17(19)24/h4-6H,1-3,7-10H2
InChIKeyJAQLFSIHYOPODZ-UHFFFAOYSA-N
XLogP0.75
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 3929657) is (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is JAQLFSIHYOPODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c21-13(18-7-2-1-3-8-18)10-27-14(22)9-19-16(23)11-5-4-6-12(20(25)26)15(11)17(19)24/h4-6H,1-3,7-10H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
(2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 375.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 3929657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).