ethane-1,2-diol;2-nitrooxyethyl nitrate

C4H10N2O8 — CID 87246411

IUPACethane-1,2-diol;2-nitrooxyethyl nitrate
SMILESO=[N+]([O-])OCCO[N+](=O)[O-].OCCO
InChIInChI=1S/C2H4N2O6.C2H6O2/c5-3(6)9-1-2-10-4(7)8;3-1-2-4/h1-2H2;3-4H,1-2H2
InChIKeyWHAHKXHGDHCPOA-UHFFFAOYSA-N
MW214.13 g/mol
LogP-1.63
Rot. Bonds6

About ethane-1,2-diol;2-nitrooxyethyl nitrate

ethane-1,2-diol;2-nitrooxyethyl nitrate (PubChem CID 87246411) has the molecular formula C4H10N2O8 and a molecular weight of 214.13 g/mol. Its IUPAC name is ethane-1,2-diol;2-nitrooxyethyl nitrate.

Molecular Properties

Compound Nameethane-1,2-diol;2-nitrooxyethyl nitrate
PubChem CID87246411
Molecular FormulaC4H10N2O8
Molecular Weight214.13 g/mol
Exact Mass214.04
IUPAC Nameethane-1,2-diol;2-nitrooxyethyl nitrate
SMILESO=[N+]([O-])OCCO[N+](=O)[O-].OCCO
InChIInChI=1S/C2H4N2O6.C2H6O2/c5-3(6)9-1-2-10-4(7)8;3-1-2-4/h1-2H2;3-4H,1-2H2
InChIKeyWHAHKXHGDHCPOA-UHFFFAOYSA-N
XLogP-1.63
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-nitrooxyethyl nitrate?
The IUPAC name of ethane-1,2-diol;2-nitrooxyethyl nitrate (CID 87246411) is ethane-1,2-diol;2-nitrooxyethyl nitrate.
What is the SMILES notation for ethane-1,2-diol;2-nitrooxyethyl nitrate?
The canonical SMILES for ethane-1,2-diol;2-nitrooxyethyl nitrate is O=[N+]([O-])OCCO[N+](=O)[O-].OCCO.
What is the InChIKey of ethane-1,2-diol;2-nitrooxyethyl nitrate?
The InChIKey is WHAHKXHGDHCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2O6.C2H6O2/c5-3(6)9-1-2-10-4(7)8;3-1-2-4/h1-2H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-nitrooxyethyl nitrate?
ethane-1,2-diol;2-nitrooxyethyl nitrate has a molecular weight of 214.13 g/mol, XLogP of -1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-nitrooxyethyl nitrate is sourced from PubChem (CID 87246411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).