2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione

C13H13N3O6 — CID 151015971

IUPAC2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1C1CCC(O)NC1O
InChIInChI=1S/C13H13N3O6/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/h1-3,8-9,11,14,17-18H,4-5H2
InChIKeyLXBULEOJQROIKL-UHFFFAOYSA-N
MW307.26 g/mol
LogP-0.42
Rot. Bonds2

About 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione

2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione (PubChem CID 151015971) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione
PubChem CID151015971
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1C1CCC(O)NC1O
InChIInChI=1S/C13H13N3O6/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/h1-3,8-9,11,14,17-18H,4-5H2
InChIKeyLXBULEOJQROIKL-UHFFFAOYSA-N
XLogP-0.42
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 20581734
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione
CID 149005711
2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 102407632
2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one
CID 154548409
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
CID 18070718
2-[1-(3-fluoro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 15991908
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione (CID 151015971) is 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1C1CCC(O)NC1O.
What is the InChIKey of 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione?
The InChIKey is LXBULEOJQROIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6/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/h1-3,8-9,11,14,17-18H,4-5H2.
What are the key properties of 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione?
2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione has a molecular weight of 307.26 g/mol, XLogP of -0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dihydroxypiperidin-3-yl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 151015971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).