2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate

C13H15N3O6 — CID 70471333

IUPAC2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
SMILESCNCCOc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C13H15N3O6/c1-14-4-6-21-9-2-3-10-11(8-9)13(18)15(12(10)17)5-7-22-16(19)20/h2-3,8,14H,4-7H2,1H3
InChIKeyXIRXTOHYZDFNCV-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.09
Rot. Bonds8

About 2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate

2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate (PubChem CID 70471333) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
PubChem CID70471333
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate
SMILESCNCCOc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])C2=O
InChIInChI=1S/C13H15N3O6/c1-14-4-6-21-9-2-3-10-11(8-9)13(18)15(12(10)17)5-7-22-16(19)20/h2-3,8,14H,4-7H2,1H3
InChIKeyXIRXTOHYZDFNCV-UHFFFAOYSA-N
XLogP0.09
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The IUPAC name of 2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate (CID 70471333) is 2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate.
What is the SMILES notation for 2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The canonical SMILES for 2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate is CNCCOc1ccc2c(c1)C(=O)N(CCO[N+](=O)[O-])C2=O.
What is the InChIKey of 2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The InChIKey is XIRXTOHYZDFNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-14-4-6-21-9-2-3-10-11(8-9)13(18)15(12(10)17)5-7-22-16(19)20/h2-3,8,14H,4-7H2,1H3.
What are the key properties of 2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate?
2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate has a molecular weight of 309.28 g/mol, XLogP of 0.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(methylamino)ethoxy]-1,3-dioxoisoindol-2-yl]ethyl nitrate is sourced from PubChem (CID 70471333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).