ethyl nitrate

C2H5NO3 — CID 12259

IUPACethyl nitrate
SMILESCCO[N+](=O)[O-]
InChIInChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3
InChIKeyIDNUEBSJWINEMI-UHFFFAOYSA-N
MW91.07 g/mol
LogP0.21
Rot. Bonds2

About ethyl nitrate

ethyl nitrate (PubChem CID 12259) has the molecular formula C2H5NO3 and a molecular weight of 91.07 g/mol. Its IUPAC name is ethyl nitrate.

Molecular Properties

Compound Nameethyl nitrate
PubChem CID12259
Molecular FormulaC2H5NO3
Molecular Weight91.07 g/mol
Exact Mass91.03
IUPAC Nameethyl nitrate
SMILESCCO[N+](=O)[O-]
InChIInChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3
InChIKeyIDNUEBSJWINEMI-UHFFFAOYSA-N
XLogP0.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.07
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Ethyl Nitrite
CID 8026
n-PROPYL NITRATE
CID 12307
Propyl nitrite
CID 10979
Isopropyl nitrate
CID 15575
Isopropyl nitrite
CID 10929
Diethoxy(oxo)azanium
CID 3366095
2-Methoxyethyl nitrite
CID 19016706
(Nitroperoxy)ethane
CID 21432635
Oxo(dipropoxy)azanium
CID 57000422
Ethyl nitrate-water
CID 162370932
Silver ethyl nitrate
CID 20386340
Ethyl nitrate;methyl nitrate
CID 21069616

Frequently Asked Questions

What is the IUPAC name of ethyl nitrate?
The IUPAC name of ethyl nitrate (CID 12259) is ethyl nitrate.
What is the SMILES notation for ethyl nitrate?
The canonical SMILES for ethyl nitrate is CCO[N+](=O)[O-].
What is the InChIKey of ethyl nitrate?
The InChIKey is IDNUEBSJWINEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3.
What are the key properties of ethyl nitrate?
ethyl nitrate has a molecular weight of 91.07 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl nitrate is sourced from PubChem (CID 12259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).