deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium

C6H12NO2+ — CID 135045212

IUPACdeuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium
SMILES[2H][N+](CC(=O)OC)=C(C)C
InChIInChI=1S/C6H11NO2/c1-5(2)7-4-6(8)9-3/h4H2,1-3H3/p+1/i/hD
InChIKeySTSZHVLJLYLODA-DYCDLGHISA-O
MW131.17 g/mol
LogP-1.28
Rot. Bonds2

About deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium

deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium (PubChem CID 135045212) has the molecular formula C6H12NO2+ and a molecular weight of 131.17 g/mol. Its IUPAC name is deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium.

Molecular Properties

Compound Namedeuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium
PubChem CID135045212
Molecular FormulaC6H12NO2+
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Namedeuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium
SMILES[2H][N+](CC(=O)OC)=C(C)C
InChIInChI=1S/C6H11NO2/c1-5(2)7-4-6(8)9-3/h4H2,1-3H3/p+1/i/hD
InChIKeySTSZHVLJLYLODA-DYCDLGHISA-O
XLogP-1.28
TPSA40.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 5-1.28
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 deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium?
The IUPAC name of deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium (CID 135045212) is deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium.
What is the SMILES notation for deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium?
The canonical SMILES for deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium is [2H][N+](CC(=O)OC)=C(C)C.
What is the InChIKey of deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium?
The InChIKey is STSZHVLJLYLODA-DYCDLGHISA-O. The full InChI is InChI=1S/C6H11NO2/c1-5(2)7-4-6(8)9-3/h4H2,1-3H3/p+1/i/hD.
What are the key properties of deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium?
deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium has a molecular weight of 131.17 g/mol, XLogP of -1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-(2-methoxy-2-oxoethyl)-propan-2-ylideneazanium is sourced from PubChem (CID 135045212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).