2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate

C17H20N4O8 — CID 88690203

IUPAC2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate
SMILESO=C1c2ccc(OCCCN3CCCC3)c([N+](=O)[O-])c2C(=O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C17H20N4O8/c22-16-12-4-5-13(28-10-3-8-18-6-1-2-7-18)15(20(24)25)14(12)17(23)19(16)9-11-29-21(26)27/h4-5H,1-3,6-11H2
InChIKeyZWCSXBOWTPTQPJ-UHFFFAOYSA-N
MW408.37 g/mol
LogP1.26
Rot. Bonds10

About 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate

2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate (PubChem CID 88690203) has the molecular formula C17H20N4O8 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate
PubChem CID88690203
Molecular FormulaC17H20N4O8
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate
SMILESO=C1c2ccc(OCCCN3CCCC3)c([N+](=O)[O-])c2C(=O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C17H20N4O8/c22-16-12-4-5-13(28-10-3-8-18-6-1-2-7-18)15(20(24)25)14(12)17(23)19(16)9-11-29-21(26)27/h4-5H,1-3,6-11H2
InChIKeyZWCSXBOWTPTQPJ-UHFFFAOYSA-N
XLogP1.26
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate?
The IUPAC name of 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate (CID 88690203) is 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate?
The canonical SMILES for 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate is O=C1c2ccc(OCCCN3CCCC3)c([N+](=O)[O-])c2C(=O)N1CCO[N+](=O)[O-].
What is the InChIKey of 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate?
The InChIKey is ZWCSXBOWTPTQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O8/c22-16-12-4-5-13(28-10-3-8-18-6-1-2-7-18)15(20(24)25)14(12)17(23)19(16)9-11-29-21(26)27/h4-5H,1-3,6-11H2.
What are the key properties of 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate?
2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate has a molecular weight of 408.37 g/mol, XLogP of 1.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-1,3-dioxo-5-(3-pyrrolidin-1-ylpropoxy)isoindol-2-yl]ethyl nitrate is sourced from PubChem (CID 88690203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).