(2-ethoxy-2-oxoethylidene)azanium

C4H8NO2+ — CID 140652197

IUPAC(2-ethoxy-2-oxoethylidene)azanium
SMILESCCOC(=O)C=[NH2+]
InChIInChI=1S/C4H7NO2/c1-2-7-4(6)3-5/h3,5H,2H2,1H3/p+1
InChIKeyFCZFPMKLLXTSNP-UHFFFAOYSA-O
MW102.11 g/mol
LogP-1.62
Rot. Bonds2

About (2-ethoxy-2-oxoethylidene)azanium

(2-ethoxy-2-oxoethylidene)azanium (PubChem CID 140652197) has the molecular formula C4H8NO2+ and a molecular weight of 102.11 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethylidene)azanium.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethylidene)azanium
PubChem CID140652197
Molecular FormulaC4H8NO2+
Molecular Weight102.11 g/mol
Exact Mass102.05
IUPAC Name(2-ethoxy-2-oxoethylidene)azanium
SMILESCCOC(=O)C=[NH2+]
InChIInChI=1S/C4H7NO2/c1-2-7-4(6)3-5/h3,5H,2H2,1H3/p+1
InChIKeyFCZFPMKLLXTSNP-UHFFFAOYSA-O
XLogP-1.62
TPSA51.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.11
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethylidene)azanium?
The IUPAC name of (2-ethoxy-2-oxoethylidene)azanium (CID 140652197) is (2-ethoxy-2-oxoethylidene)azanium.
What is the SMILES notation for (2-ethoxy-2-oxoethylidene)azanium?
The canonical SMILES for (2-ethoxy-2-oxoethylidene)azanium is CCOC(=O)C=[NH2+].
What is the InChIKey of (2-ethoxy-2-oxoethylidene)azanium?
The InChIKey is FCZFPMKLLXTSNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7NO2/c1-2-7-4(6)3-5/h3,5H,2H2,1H3/p+1.
What are the key properties of (2-ethoxy-2-oxoethylidene)azanium?
(2-ethoxy-2-oxoethylidene)azanium has a molecular weight of 102.11 g/mol, XLogP of -1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethylidene)azanium is sourced from PubChem (CID 140652197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).