3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C13H11N3O5 — CID 11471781

IUPAC3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(=O)N1
InChIInChI=1S/C13H11N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10H,4-6H2,(H,14,17,18)
InChIKeyJKPJLYIGKKDZDT-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.36
Rot. Bonds2

About 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 11471781) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID11471781
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(=O)N1
InChIInChI=1S/C13H11N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10H,4-6H2,(H,14,17,18)
InChIKeyJKPJLYIGKKDZDT-UHFFFAOYSA-N
XLogP0.36
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.36
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 11471781) is 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(=O)N1.
What is the InChIKey of 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is JKPJLYIGKKDZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c17-11-5-4-10(12(18)14-11)15-6-8-7(13(15)19)2-1-3-9(8)16(20)21/h1-3,10H,4-6H2,(H,14,17,18).
What are the key properties of 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 289.25 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 11471781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).