2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate

C18H23N3O7 — CID 70471095

IUPAC2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate
SMILESO=C1c2ccc(OCC(O)CN3CCCCC3)cc2C(=O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C18H23N3O7/c22-13(11-19-6-2-1-3-7-19)12-27-14-4-5-15-16(10-14)18(24)20(17(15)23)8-9-28-21(25)26/h4-5,10,13,22H,1-3,6-9,11-12H2
InChIKeyHNJNWWJISXELDB-UHFFFAOYSA-N
MW393.40 g/mol
LogP0.72
Rot. Bonds9

About 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate

2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate (PubChem CID 70471095) has the molecular formula C18H23N3O7 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate
PubChem CID70471095
Molecular FormulaC18H23N3O7
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Name2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate
SMILESO=C1c2ccc(OCC(O)CN3CCCCC3)cc2C(=O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C18H23N3O7/c22-13(11-19-6-2-1-3-7-19)12-27-14-4-5-15-16(10-14)18(24)20(17(15)23)8-9-28-21(25)26/h4-5,10,13,22H,1-3,6-9,11-12H2
InChIKeyHNJNWWJISXELDB-UHFFFAOYSA-N
XLogP0.72
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate
CID 70470146
[1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate
CID 88690392
2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471333
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470250
2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471116
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702
2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate
CID 88690203
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The IUPAC name of 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate (CID 70471095) is 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate.
What is the SMILES notation for 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The canonical SMILES for 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate is O=C1c2ccc(OCC(O)CN3CCCCC3)cc2C(=O)N1CCO[N+](=O)[O-].
What is the InChIKey of 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The InChIKey is HNJNWWJISXELDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7/c22-13(11-19-6-2-1-3-7-19)12-27-14-4-5-15-16(10-14)18(24)20(17(15)23)8-9-28-21(25)26/h4-5,10,13,22H,1-3,6-9,11-12H2.
What are the key properties of 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate?
2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate has a molecular weight of 393.40 g/mol, XLogP of 0.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate is sourced from PubChem (CID 70471095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).