(2-methoxy-2-oxoethyl)-methylideneazanium

C4H8NO2+ — CID 20726648

IUPAC(2-methoxy-2-oxoethyl)-methylideneazanium
SMILESC=[NH+]CC(=O)OC
InChIInChI=1S/C4H7NO2/c1-5-3-4(6)7-2/h1,3H2,2H3/p+1
InChIKeyZRGVTTCCASYOFN-UHFFFAOYSA-O
MW102.11 g/mol
LogP-2.06
Rot. Bonds2

About (2-methoxy-2-oxoethyl)-methylideneazanium

(2-methoxy-2-oxoethyl)-methylideneazanium (PubChem CID 20726648) has the molecular formula C4H8NO2+ and a molecular weight of 102.11 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl)-methylideneazanium.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl)-methylideneazanium
PubChem CID20726648
Molecular FormulaC4H8NO2+
Molecular Weight102.11 g/mol
Exact Mass102.05
IUPAC Name(2-methoxy-2-oxoethyl)-methylideneazanium
SMILESC=[NH+]CC(=O)OC
InChIInChI=1S/C4H7NO2/c1-5-3-4(6)7-2/h1,3H2,2H3/p+1
InChIKeyZRGVTTCCASYOFN-UHFFFAOYSA-O
XLogP-2.06
TPSA40.27 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 ≤ 5-2.06
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-methoxy-2-oxoethyl)-methylideneazanium?
The IUPAC name of (2-methoxy-2-oxoethyl)-methylideneazanium (CID 20726648) is (2-methoxy-2-oxoethyl)-methylideneazanium.
What is the SMILES notation for (2-methoxy-2-oxoethyl)-methylideneazanium?
The canonical SMILES for (2-methoxy-2-oxoethyl)-methylideneazanium is C=[NH+]CC(=O)OC.
What is the InChIKey of (2-methoxy-2-oxoethyl)-methylideneazanium?
The InChIKey is ZRGVTTCCASYOFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7NO2/c1-5-3-4(6)7-2/h1,3H2,2H3/p+1.
What are the key properties of (2-methoxy-2-oxoethyl)-methylideneazanium?
(2-methoxy-2-oxoethyl)-methylideneazanium has a molecular weight of 102.11 g/mol, XLogP of -2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl)-methylideneazanium is sourced from PubChem (CID 20726648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).