2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione

C13H9N3O6 — CID 22893957

IUPAC2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
SMILESO=C1CC[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1
InChIInChI=1S/C13H9N3O6/c17-10-4-3-9(11(18)14-10)15-12(19)7-2-1-6(16(21)22)5-8(7)13(15)20/h1-2,5,9H,3-4H2,(H,14,17,18)/t9-/m0/s1
InChIKeyMYPNWKPZEHVONN-VIFPVBQESA-N
MW303.23 g/mol
LogP-0.00
Rot. Bonds2

About 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione (PubChem CID 22893957) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
PubChem CID22893957
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC Name2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
SMILESO=C1CC[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1
InChIInChI=1S/C13H9N3O6/c17-10-4-3-9(11(18)14-10)15-12(19)7-2-1-6(16(21)22)5-8(7)13(15)20/h1-2,5,9H,3-4H2,(H,14,17,18)/t9-/m0/s1
InChIKeyMYPNWKPZEHVONN-VIFPVBQESA-N
XLogP-0.00
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
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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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[4-[1-(4-nitrophenyl)azetidin-3-yl]piperazin-1-yl]isoindole-1,3-dione
CID 166143157
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[(7-nitro-10H-phenothiazin-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 146458491
2-(2,6-dioxopiperidin-3-yl)-5-nitrosoisoindole-1,3-dione
CID 163290580
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
3-(3-methyl-6-nitro-1-oxo-4H-phthalazin-2-yl)piperidine-2,6-dione
CID 169097479
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid
CID 177125946
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
5-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159256748

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione (CID 22893957) is 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione is O=C1CC[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1.
What is the InChIKey of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione?
The InChIKey is MYPNWKPZEHVONN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H9N3O6/c17-10-4-3-9(11(18)14-10)15-12(19)7-2-1-6(16(21)22)5-8(7)13(15)20/h1-2,5,9H,3-4H2,(H,14,17,18)/t9-/m0/s1.
What are the key properties of 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione?
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione has a molecular weight of 303.23 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 22893957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).