ethyl nitrate;hydrate

C2H7NO4 — CID 162370932

IUPACethyl nitrate;hydrate
SMILESCCO[N+](=O)[O-].O
InChIInChI=1S/C2H5NO3.H2O/c1-2-6-3(4)5;/h2H2,1H3;1H2
InChIKeyQDGWUKWBPUHPIE-UHFFFAOYSA-N
MW109.08 g/mol
LogP-0.61
Rot. Bonds2

About ethyl nitrate;hydrate

ethyl nitrate;hydrate (PubChem CID 162370932) has the molecular formula C2H7NO4 and a molecular weight of 109.08 g/mol. Its IUPAC name is ethyl nitrate;hydrate.

Molecular Properties

Compound Nameethyl nitrate;hydrate
PubChem CID162370932
Molecular FormulaC2H7NO4
Molecular Weight109.08 g/mol
Exact Mass109.04
IUPAC Nameethyl nitrate;hydrate
SMILESCCO[N+](=O)[O-].O
InChIInChI=1S/C2H5NO3.H2O/c1-2-6-3(4)5;/h2H2,1H3;1H2
InChIKeyQDGWUKWBPUHPIE-UHFFFAOYSA-N
XLogP-0.61
TPSA83.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.08
LogP ≤ 5-0.61
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
Ethyl Nitrate
CID 12259
Propyl nitrite
CID 10979
(Nitroperoxy)ethane
CID 21432635
Nitric acid-ethanol
CID 22251424
Lithium;ethanol;nitrate
CID 19753329
Ethanol nitrate
CID 19784822
Ethyl nitrate;methyl nitrate
CID 21069616
Silver;ethanol;nitrate
CID 21284179
Ethoxy nitrite
CID 53692557
Ethoxy-hydroxy-oxoazanium
CID 57218895

Frequently Asked Questions

What is the IUPAC name of ethyl nitrate;hydrate?
The IUPAC name of ethyl nitrate;hydrate (CID 162370932) is ethyl nitrate;hydrate.
What is the SMILES notation for ethyl nitrate;hydrate?
The canonical SMILES for ethyl nitrate;hydrate is CCO[N+](=O)[O-].O.
What is the InChIKey of ethyl nitrate;hydrate?
The InChIKey is QDGWUKWBPUHPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO3.H2O/c1-2-6-3(4)5;/h2H2,1H3;1H2.
What are the key properties of ethyl nitrate;hydrate?
ethyl nitrate;hydrate has a molecular weight of 109.08 g/mol, XLogP of -0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl nitrate;hydrate is sourced from PubChem (CID 162370932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).