2-ethoxyethyl nitrate

C4H9NO4 — CID 13318291

IUPAC2-ethoxyethyl nitrate
SMILESCCOCCO[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-2-8-3-4-9-5(6)7/h2-4H2,1H3
InChIKeyGDNQXPDYGNUKII-UHFFFAOYSA-N
MW135.12 g/mol
LogP0.23
Rot. Bonds5

About 2-ethoxyethyl nitrate

2-ethoxyethyl nitrate (PubChem CID 13318291) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is 2-ethoxyethyl nitrate.

Molecular Properties

Compound Name2-ethoxyethyl nitrate
PubChem CID13318291
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name2-ethoxyethyl nitrate
SMILESCCOCCO[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-2-8-3-4-9-5(6)7/h2-4H2,1H3
InChIKeyGDNQXPDYGNUKII-UHFFFAOYSA-N
XLogP0.23
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Diethylene glycol dinitrate
CID 61198
Triethylene glycol, dinitrate
CID 8099
Nitrous acid, 2-ethoxyethyl ester
CID 11040683
Diglykol-dinitrit
CID 129891322
2-Methoxyethyl nitrate
CID 12850049
2-(2-Ethoxyethoxy)ethyl nitrate
CID 13766231
1,4-Dioxane;nitrous acid
CID 15894010
2-Propoxyethyl nitrite
CID 19016666
2-Butoxyethyl nitrite
CID 19016698
1-Methoxypropan-2-yl nitrate
CID 19862191
2-(2-Methoxyethoxy)ethyl nitrate
CID 20029681
2-(2-Butoxyethoxy)ethyl nitrate
CID 20029683

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl nitrate?
The IUPAC name of 2-ethoxyethyl nitrate (CID 13318291) is 2-ethoxyethyl nitrate.
What is the SMILES notation for 2-ethoxyethyl nitrate?
The canonical SMILES for 2-ethoxyethyl nitrate is CCOCCO[N+](=O)[O-].
What is the InChIKey of 2-ethoxyethyl nitrate?
The InChIKey is GDNQXPDYGNUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4/c1-2-8-3-4-9-5(6)7/h2-4H2,1H3.
What are the key properties of 2-ethoxyethyl nitrate?
2-ethoxyethyl nitrate has a molecular weight of 135.12 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl nitrate is sourced from PubChem (CID 13318291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).