2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione

C13H9N3O6 — CID 20581734

IUPAC2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESO=C1CC[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1
InChIInChI=1S/C13H9N3O6/c17-9-5-4-8(11(18)14-9)15-12(19)6-2-1-3-7(16(21)22)10(6)13(15)20/h1-3,8H,4-5H2,(H,14,17,18)/t8-/m1/s1
InChIKeyKVRCAGKHAZRSQX-MRVPVSSYSA-N
MW303.23 g/mol
LogP-0.00
Rot. Bonds2

About 2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione

2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 20581734) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is 2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
PubChem CID20581734
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC Name2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESO=C1CC[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1
InChIInChI=1S/C13H9N3O6/c17-9-5-4-8(11(18)14-9)15-12(19)6-2-1-3-7(16(21)22)10(6)13(15)20/h1-3,8H,4-5H2,(H,14,17,18)/t8-/m1/s1
InChIKeyKVRCAGKHAZRSQX-MRVPVSSYSA-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

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
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
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione
CID 149005711
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
3-aminoazepan-2-one;2-(2,7-dioxoazepan-3-yl)-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;4-nitro-2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 157264237
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 139184599
2-(2,6-dioxopiperidin-3-yl)-4-prop-1-ynylisoindole-1,3-dione
CID 146410790
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione (CID 20581734) is 2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione is O=C1CC[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1.
What is the InChIKey of 2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is KVRCAGKHAZRSQX-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H9N3O6/c17-9-5-4-8(11(18)14-9)15-12(19)6-2-1-3-7(16(21)22)10(6)13(15)20/h1-3,8H,4-5H2,(H,14,17,18)/t8-/m1/s1.
What are the key properties of 2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-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-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 20581734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).