ethyl nitrate;methyl nitrate

C3H8N2O6 — CID 21069616

IUPACethyl nitrate;methyl nitrate
SMILESCCO[N+](=O)[O-].CO[N+](=O)[O-]
InChIInChI=1S/C2H5NO3.CH3NO3/c1-2-6-3(4)5;1-5-2(3)4/h2H2,1H3;1H3
InChIKeyLNMLPXYIUXGZNR-UHFFFAOYSA-N
MW168.10 g/mol
LogP0.04
Rot. Bonds3

About ethyl nitrate;methyl nitrate

ethyl nitrate;methyl nitrate (PubChem CID 21069616) has the molecular formula C3H8N2O6 and a molecular weight of 168.10 g/mol. Its IUPAC name is ethyl nitrate;methyl nitrate.

Molecular Properties

Compound Nameethyl nitrate;methyl nitrate
PubChem CID21069616
Molecular FormulaC3H8N2O6
Molecular Weight168.10 g/mol
Exact Mass168.04
IUPAC Nameethyl nitrate;methyl nitrate
SMILESCCO[N+](=O)[O-].CO[N+](=O)[O-]
InChIInChI=1S/C2H5NO3.CH3NO3/c1-2-6-3(4)5;1-5-2(3)4/h2H2,1H3;1H3
InChIKeyLNMLPXYIUXGZNR-UHFFFAOYSA-N
XLogP0.04
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.10
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl nitrate;methyl nitrate?
The IUPAC name of ethyl nitrate;methyl nitrate (CID 21069616) is ethyl nitrate;methyl nitrate.
What is the SMILES notation for ethyl nitrate;methyl nitrate?
The canonical SMILES for ethyl nitrate;methyl nitrate is CCO[N+](=O)[O-].CO[N+](=O)[O-].
What is the InChIKey of ethyl nitrate;methyl nitrate?
The InChIKey is LNMLPXYIUXGZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO3.CH3NO3/c1-2-6-3(4)5;1-5-2(3)4/h2H2,1H3;1H3.
What are the key properties of ethyl nitrate;methyl nitrate?
ethyl nitrate;methyl nitrate has a molecular weight of 168.10 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl nitrate;methyl nitrate is sourced from PubChem (CID 21069616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).