2-(2-nitrosooxyethoxy)ethyl nitrate

C4H8N2O6 — CID 88560046

IUPAC2-(2-nitrosooxyethoxy)ethyl nitrate
SMILESO=NOCCOCCO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O6/c7-5-11-3-1-10-2-4-12-6(8)9/h1-4H2
InChIKeyWKHBSMZPTIFEHX-UHFFFAOYSA-N
MW180.12 g/mol
LogP-0.09
Rot. Bonds8

About 2-(2-nitrosooxyethoxy)ethyl nitrate

2-(2-nitrosooxyethoxy)ethyl nitrate (PubChem CID 88560046) has the molecular formula C4H8N2O6 and a molecular weight of 180.12 g/mol. Its IUPAC name is 2-(2-nitrosooxyethoxy)ethyl nitrate.

Molecular Properties

Compound Name2-(2-nitrosooxyethoxy)ethyl nitrate
PubChem CID88560046
Molecular FormulaC4H8N2O6
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name2-(2-nitrosooxyethoxy)ethyl nitrate
SMILESO=NOCCOCCO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O6/c7-5-11-3-1-10-2-4-12-6(8)9/h1-4H2
InChIKeyWKHBSMZPTIFEHX-UHFFFAOYSA-N
XLogP-0.09
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrosooxyethoxy)ethyl nitrate?
The IUPAC name of 2-(2-nitrosooxyethoxy)ethyl nitrate (CID 88560046) is 2-(2-nitrosooxyethoxy)ethyl nitrate.
What is the SMILES notation for 2-(2-nitrosooxyethoxy)ethyl nitrate?
The canonical SMILES for 2-(2-nitrosooxyethoxy)ethyl nitrate is O=NOCCOCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrosooxyethoxy)ethyl nitrate?
The InChIKey is WKHBSMZPTIFEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O6/c7-5-11-3-1-10-2-4-12-6(8)9/h1-4H2.
What are the key properties of 2-(2-nitrosooxyethoxy)ethyl nitrate?
2-(2-nitrosooxyethoxy)ethyl nitrate has a molecular weight of 180.12 g/mol, XLogP of -0.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrosooxyethoxy)ethyl nitrate is sourced from PubChem (CID 88560046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).