[1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate

C17H20N4O9 — CID 88690392

IUPAC[1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate
SMILESO=C1c2ccc(OCCN3CCCC3)cc2C(=O)N1CC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C17H20N4O9/c22-16-14-4-3-12(28-8-7-18-5-1-2-6-18)9-15(14)17(23)19(16)10-13(30-21(26)27)11-29-20(24)25/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyVTXRRBFDZIINDD-UHFFFAOYSA-N
MW424.37 g/mol
LogP0.54
Rot. Bonds11

About [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate

[1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate (PubChem CID 88690392) has the molecular formula C17H20N4O9 and a molecular weight of 424.37 g/mol. Its IUPAC name is [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate
PubChem CID88690392
Molecular FormulaC17H20N4O9
Molecular Weight424.37 g/mol
Exact Mass424.12
IUPAC Name[1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate
SMILESO=C1c2ccc(OCCN3CCCC3)cc2C(=O)N1CC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C17H20N4O9/c22-16-14-4-3-12(28-8-7-18-5-1-2-6-18)9-15(14)17(23)19(16)10-13(30-21(26)27)11-29-20(24)25/h3-4,9,13H,1-2,5-8,10-11H2
InChIKeyVTXRRBFDZIINDD-UHFFFAOYSA-N
XLogP0.54
TPSA154.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471095
2-(5-ethoxy-1,3-dioxoisoindol-2-yl)ethyl nitrate
CID 70470146
2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471333
ethyl 4-[3-[2-(3-nitrooxypropyl)-1,3-dioxoisoindol-5-yl]oxypropyl]piperazine-1-carboxylate
CID 70470820
4-[5-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-1,3-dioxoisoindol-2-yl]butyl nitrate
CID 70471105
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
2-[5-[2-[methyl(propanoyl)amino]ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 70471116
2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate
CID 88689860
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
3-[5-(3-amino-2-hydroxy-4-methylpentoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470250
3-[5-(2-acetamidoethoxy)-1,3-dioxoisoindol-2-yl]propyl nitrate
CID 70470124

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate (CID 88690392) is [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate is O=C1c2ccc(OCCN3CCCC3)cc2C(=O)N1CC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate?
The InChIKey is VTXRRBFDZIINDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O9/c22-16-14-4-3-12(28-8-7-18-5-1-2-6-18)9-15(14)17(23)19(16)10-13(30-21(26)27)11-29-20(24)25/h3-4,9,13H,1-2,5-8,10-11H2.
What are the key properties of [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate?
[1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate has a molecular weight of 424.37 g/mol, XLogP of 0.54, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,3-dioxo-5-(2-pyrrolidin-1-ylethoxy)isoindol-2-yl]-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 88690392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).