imino-(2-methoxy-2-oxoethylidene)azanium

C3H5N2O2+ — CID 20576742

IUPACimino-(2-methoxy-2-oxoethylidene)azanium
SMILESCOC(=O)C=[N+]=N
InChIInChI=1S/C3H5N2O2/c1-7-3(6)2-5-4/h2,4H,1H3/q+1
InChIKeyMLFQSOLAORUDJO-UHFFFAOYSA-N
MW101.08 g/mol
LogP-0.53
Rot. Bonds1

About imino-(2-methoxy-2-oxoethylidene)azanium

imino-(2-methoxy-2-oxoethylidene)azanium (PubChem CID 20576742) has the molecular formula C3H5N2O2+ and a molecular weight of 101.08 g/mol. Its IUPAC name is imino-(2-methoxy-2-oxoethylidene)azanium.

Molecular Properties

Compound Nameimino-(2-methoxy-2-oxoethylidene)azanium
PubChem CID20576742
Molecular FormulaC3H5N2O2+
Molecular Weight101.08 g/mol
Exact Mass101.03
IUPAC Nameimino-(2-methoxy-2-oxoethylidene)azanium
SMILESCOC(=O)C=[N+]=N
InChIInChI=1S/C3H5N2O2/c1-7-3(6)2-5-4/h2,4H,1H3/q+1
InChIKeyMLFQSOLAORUDJO-UHFFFAOYSA-N
XLogP-0.53
TPSA64.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.08
LogP ≤ 5-0.53
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 imino-(2-methoxy-2-oxoethylidene)azanium?
The IUPAC name of imino-(2-methoxy-2-oxoethylidene)azanium (CID 20576742) is imino-(2-methoxy-2-oxoethylidene)azanium.
What is the SMILES notation for imino-(2-methoxy-2-oxoethylidene)azanium?
The canonical SMILES for imino-(2-methoxy-2-oxoethylidene)azanium is COC(=O)C=[N+]=N.
What is the InChIKey of imino-(2-methoxy-2-oxoethylidene)azanium?
The InChIKey is MLFQSOLAORUDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N2O2/c1-7-3(6)2-5-4/h2,4H,1H3/q+1.
What are the key properties of imino-(2-methoxy-2-oxoethylidene)azanium?
imino-(2-methoxy-2-oxoethylidene)azanium has a molecular weight of 101.08 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for imino-(2-methoxy-2-oxoethylidene)azanium is sourced from PubChem (CID 20576742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).