ethoxyethane nitrate

C4H10NO4- — CID 22648344

IUPACethoxyethane nitrate
SMILESCCOCC.O=[N+]([O-])[O-]
InChIInChI=1S/C4H10O.NO3/c1-3-5-4-2;2-1(3)4/h3-4H2,1-2H3;/q;-1
InChIKeyMDLWVZOYYDCCFI-UHFFFAOYSA-N
MW136.13 g/mol
LogP0.80
Rot. Bonds2

About ethoxyethane nitrate

ethoxyethane nitrate (PubChem CID 22648344) has the molecular formula C4H10NO4- and a molecular weight of 136.13 g/mol. Its IUPAC name is ethoxyethane nitrate.

Molecular Properties

Compound Nameethoxyethane nitrate
PubChem CID22648344
Molecular FormulaC4H10NO4-
Molecular Weight136.13 g/mol
Exact Mass136.06
IUPAC Nameethoxyethane nitrate
SMILESCCOCC.O=[N+]([O-])[O-]
InChIInChI=1S/C4H10O.NO3/c1-3-5-4-2;2-1(3)4/h3-4H2,1-2H3;/q;-1
InChIKeyMDLWVZOYYDCCFI-UHFFFAOYSA-N
XLogP0.80
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethoxyethane nitrate?
The IUPAC name of ethoxyethane nitrate (CID 22648344) is ethoxyethane nitrate.
What is the SMILES notation for ethoxyethane nitrate?
The canonical SMILES for ethoxyethane nitrate is CCOCC.O=[N+]([O-])[O-].
What is the InChIKey of ethoxyethane nitrate?
The InChIKey is MDLWVZOYYDCCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.NO3/c1-3-5-4-2;2-1(3)4/h3-4H2,1-2H3;/q;-1.
What are the key properties of ethoxyethane nitrate?
ethoxyethane nitrate has a molecular weight of 136.13 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane nitrate is sourced from PubChem (CID 22648344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).