3-(methoxymethylimino)propanal

C5H9NO2 — CID 91591943

IUPAC3-(methoxymethylimino)propanal
SMILESCOCN=CCC=O
InChIInChI=1S/C5H9NO2/c1-8-5-6-3-2-4-7/h3-4H,2,5H2,1H3
InChIKeyXPQJPMDASVTJFR-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.25
Rot. Bonds4

About 3-(methoxymethylimino)propanal

3-(methoxymethylimino)propanal (PubChem CID 91591943) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 3-(methoxymethylimino)propanal.

Molecular Properties

Compound Name3-(methoxymethylimino)propanal
PubChem CID91591943
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name3-(methoxymethylimino)propanal
SMILESCOCN=CCC=O
InChIInChI=1S/C5H9NO2/c1-8-5-6-3-2-4-7/h3-4H,2,5H2,1H3
InChIKeyXPQJPMDASVTJFR-UHFFFAOYSA-N
XLogP0.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethylimino)propanal?
The IUPAC name of 3-(methoxymethylimino)propanal (CID 91591943) is 3-(methoxymethylimino)propanal.
What is the SMILES notation for 3-(methoxymethylimino)propanal?
The canonical SMILES for 3-(methoxymethylimino)propanal is COCN=CCC=O.
What is the InChIKey of 3-(methoxymethylimino)propanal?
The InChIKey is XPQJPMDASVTJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-8-5-6-3-2-4-7/h3-4H,2,5H2,1H3.
What are the key properties of 3-(methoxymethylimino)propanal?
3-(methoxymethylimino)propanal has a molecular weight of 115.13 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethylimino)propanal is sourced from PubChem (CID 91591943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).