(2-ethoxy-2-oxoethylidene)-iminoazanium

C4H7N2O2+ — CID 6332297

IUPAC(2-ethoxy-2-oxoethylidene)-iminoazanium
SMILESCCOC(=O)C=[N+]=N
InChIInChI=1S/C4H7N2O2/c1-2-8-4(7)3-6-5/h3,5H,2H2,1H3/q+1
InChIKeyBTAJUHXJOOODNT-UHFFFAOYSA-N
MW115.11 g/mol
LogP-0.14
Rot. Bonds2

About (2-ethoxy-2-oxoethylidene)-iminoazanium

(2-ethoxy-2-oxoethylidene)-iminoazanium (PubChem CID 6332297) has the molecular formula C4H7N2O2+ and a molecular weight of 115.11 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethylidene)-iminoazanium.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethylidene)-iminoazanium
PubChem CID6332297
Molecular FormulaC4H7N2O2+
Molecular Weight115.11 g/mol
Exact Mass115.05
IUPAC Name(2-ethoxy-2-oxoethylidene)-iminoazanium
SMILESCCOC(=O)C=[N+]=N
InChIInChI=1S/C4H7N2O2/c1-2-8-4(7)3-6-5/h3,5H,2H2,1H3/q+1
InChIKeyBTAJUHXJOOODNT-UHFFFAOYSA-N
XLogP-0.14
TPSA64.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.11
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethylidene)-iminoazanium?
The IUPAC name of (2-ethoxy-2-oxoethylidene)-iminoazanium (CID 6332297) is (2-ethoxy-2-oxoethylidene)-iminoazanium.
What is the SMILES notation for (2-ethoxy-2-oxoethylidene)-iminoazanium?
The canonical SMILES for (2-ethoxy-2-oxoethylidene)-iminoazanium is CCOC(=O)C=[N+]=N.
What is the InChIKey of (2-ethoxy-2-oxoethylidene)-iminoazanium?
The InChIKey is BTAJUHXJOOODNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N2O2/c1-2-8-4(7)3-6-5/h3,5H,2H2,1H3/q+1.
What are the key properties of (2-ethoxy-2-oxoethylidene)-iminoazanium?
(2-ethoxy-2-oxoethylidene)-iminoazanium has a molecular weight of 115.11 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethylidene)-iminoazanium is sourced from PubChem (CID 6332297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).