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

C13H11N3O6 — CID 172602345

IUPAC3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(O)c3[N+](=O)[O-])C2=O)C(=O)N1
InChIInChI=1S/C13H11N3O6/c17-9-3-1-6-7(11(9)16(21)22)5-15(13(6)20)8-2-4-10(18)14-12(8)19/h1,3,8,17H,2,4-5H2,(H,14,18,19)
InChIKeyMLIJCKWUNRJTIX-UHFFFAOYSA-N
MW305.25 g/mol
LogP0.06
Rot. Bonds2

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

3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 172602345) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID172602345
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(O)c3[N+](=O)[O-])C2=O)C(=O)N1
InChIInChI=1S/C13H11N3O6/c17-9-3-1-6-7(11(9)16(21)22)5-15(13(6)20)8-2-4-10(18)14-12(8)19/h1,3,8,17H,2,4-5H2,(H,14,18,19)
InChIKeyMLIJCKWUNRJTIX-UHFFFAOYSA-N
XLogP0.06
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.06
H-Bond Donors ≤ 52
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

3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 170161171
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-(3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]quinolin-2-yl)piperidine-2,6-dione
CID 166660984
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)-1-oxo-3H-isoindole-5-carbonitrile
CID 172602391
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829
3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162486102
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 172602345) is 3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(O)c3[N+](=O)[O-])C2=O)C(=O)N1.
What is the InChIKey of 3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is MLIJCKWUNRJTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c17-9-3-1-6-7(11(9)16(21)22)5-15(13(6)20)8-2-4-10(18)14-12(8)19/h1,3,8,17H,2,4-5H2,(H,14,18,19).
What are the key properties of 3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 305.25 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 172602345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).