(2-hydroxy-1,1-dinitrooxyethyl) nitrate

C2H3N3O10 — CID 14949879

IUPAC(2-hydroxy-1,1-dinitrooxyethyl) nitrate
SMILESO=[N+]([O-])OC(CO)(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C2H3N3O10/c6-1-2(13-3(7)8,14-4(9)10)15-5(11)12/h6H,1H2
InChIKeyAAZVJWGWLPMWQO-UHFFFAOYSA-N
MW229.06 g/mol
LogP-1.74
Rot. Bonds7

About (2-hydroxy-1,1-dinitrooxyethyl) nitrate

(2-hydroxy-1,1-dinitrooxyethyl) nitrate (PubChem CID 14949879) has the molecular formula C2H3N3O10 and a molecular weight of 229.06 g/mol. Its IUPAC name is (2-hydroxy-1,1-dinitrooxyethyl) nitrate.

Molecular Properties

Compound Name(2-hydroxy-1,1-dinitrooxyethyl) nitrate
PubChem CID14949879
Molecular FormulaC2H3N3O10
Molecular Weight229.06 g/mol
Exact Mass228.98
IUPAC Name(2-hydroxy-1,1-dinitrooxyethyl) nitrate
SMILESO=[N+]([O-])OC(CO)(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C2H3N3O10/c6-1-2(13-3(7)8,14-4(9)10)15-5(11)12/h6H,1H2
InChIKeyAAZVJWGWLPMWQO-UHFFFAOYSA-N
XLogP-1.74
TPSA177.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.06
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (2-hydroxy-1,1-dinitrooxyethyl) nitrate?
The IUPAC name of (2-hydroxy-1,1-dinitrooxyethyl) nitrate (CID 14949879) is (2-hydroxy-1,1-dinitrooxyethyl) nitrate.
What is the SMILES notation for (2-hydroxy-1,1-dinitrooxyethyl) nitrate?
The canonical SMILES for (2-hydroxy-1,1-dinitrooxyethyl) nitrate is O=[N+]([O-])OC(CO)(O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of (2-hydroxy-1,1-dinitrooxyethyl) nitrate?
The InChIKey is AAZVJWGWLPMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3O10/c6-1-2(13-3(7)8,14-4(9)10)15-5(11)12/h6H,1H2.
What are the key properties of (2-hydroxy-1,1-dinitrooxyethyl) nitrate?
(2-hydroxy-1,1-dinitrooxyethyl) nitrate has a molecular weight of 229.06 g/mol, XLogP of -1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1,1-dinitrooxyethyl) nitrate is sourced from PubChem (CID 14949879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).