2-(diazonioamino)-1-methoxy-1-oxoethane

C3H6N3O2+ — CID 89160852

IUPAC2-(diazonioamino)-1-methoxy-1-oxoethane
SMILESCOC(=O)CN[N+]#N
InChIInChI=1S/C3H6N3O2/c1-8-3(7)2-5-6-4/h5H,2H2,1H3/q+1
InChIKeyQYKNYTGPUJLHSP-UHFFFAOYSA-N
MW116.10 g/mol
LogP-0.48
Rot. Bonds2

About 2-(diazonioamino)-1-methoxy-1-oxoethane

2-(diazonioamino)-1-methoxy-1-oxoethane (PubChem CID 89160852) has the molecular formula C3H6N3O2+ and a molecular weight of 116.10 g/mol. Its IUPAC name is 2-(diazonioamino)-1-methoxy-1-oxoethane.

Molecular Properties

Compound Name2-(diazonioamino)-1-methoxy-1-oxoethane
PubChem CID89160852
Molecular FormulaC3H6N3O2+
Molecular Weight116.10 g/mol
Exact Mass116.05
IUPAC Name2-(diazonioamino)-1-methoxy-1-oxoethane
SMILESCOC(=O)CN[N+]#N
InChIInChI=1S/C3H6N3O2/c1-8-3(7)2-5-6-4/h5H,2H2,1H3/q+1
InChIKeyQYKNYTGPUJLHSP-UHFFFAOYSA-N
XLogP-0.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.10
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_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-(diazonioamino)-1-methoxy-1-oxoethane?
The IUPAC name of 2-(diazonioamino)-1-methoxy-1-oxoethane (CID 89160852) is 2-(diazonioamino)-1-methoxy-1-oxoethane.
What is the SMILES notation for 2-(diazonioamino)-1-methoxy-1-oxoethane?
The canonical SMILES for 2-(diazonioamino)-1-methoxy-1-oxoethane is COC(=O)CN[N+]#N.
What is the InChIKey of 2-(diazonioamino)-1-methoxy-1-oxoethane?
The InChIKey is QYKNYTGPUJLHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N3O2/c1-8-3(7)2-5-6-4/h5H,2H2,1H3/q+1.
What are the key properties of 2-(diazonioamino)-1-methoxy-1-oxoethane?
2-(diazonioamino)-1-methoxy-1-oxoethane has a molecular weight of 116.10 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diazonioamino)-1-methoxy-1-oxoethane is sourced from PubChem (CID 89160852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).