2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate

C13H11N5O14 — CID 88689860

IUPAC2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate
SMILESO=C1c2cc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c([N+](=O)[O-])cc2C(=O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C13H11N5O14/c19-12-8-3-10(15(21)22)11(29-5-7(32-18(27)28)6-31-17(25)26)4-9(8)13(20)14(12)1-2-30-16(23)24/h3-4,7H,1-2,5-6H2
InChIKeyIJYAQFVBGZMLPY-UHFFFAOYSA-N
MW461.25 g/mol
LogP-0.44
Rot. Bonds13

About 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate

2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate (PubChem CID 88689860) has the molecular formula C13H11N5O14 and a molecular weight of 461.25 g/mol. Its IUPAC name is 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate
PubChem CID88689860
Molecular FormulaC13H11N5O14
Molecular Weight461.25 g/mol
Exact Mass461.03
IUPAC Name2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate
SMILESO=C1c2cc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c([N+](=O)[O-])cc2C(=O)N1CCO[N+](=O)[O-]
InChIInChI=1S/C13H11N5O14/c19-12-8-3-10(15(21)22)11(29-5-7(32-18(27)28)6-31-17(25)26)4-9(8)13(20)14(12)1-2-30-16(23)24/h3-4,7H,1-2,5-6H2
InChIKeyIJYAQFVBGZMLPY-UHFFFAOYSA-N
XLogP-0.44
TPSA246.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The IUPAC name of 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate (CID 88689860) is 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate.
What is the SMILES notation for 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The canonical SMILES for 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate is O=C1c2cc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c([N+](=O)[O-])cc2C(=O)N1CCO[N+](=O)[O-].
What is the InChIKey of 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate?
The InChIKey is IJYAQFVBGZMLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O14/c19-12-8-3-10(15(21)22)11(29-5-7(32-18(27)28)6-31-17(25)26)4-9(8)13(20)14(12)1-2-30-16(23)24/h3-4,7H,1-2,5-6H2.
What are the key properties of 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate?
2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate has a molecular weight of 461.25 g/mol, XLogP of -0.44, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dinitrooxypropoxy)-6-nitro-1,3-dioxoisoindol-2-yl]ethyl nitrate is sourced from PubChem (CID 88689860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).