methyl 3-methyliminopropanoate

C5H9NO2 — CID 91044359

IUPACmethyl 3-methyliminopropanoate
SMILESC/N=C/CC(=O)OC
InChIInChI=1S/C5H9NO2/c1-6-4-3-5(7)8-2/h4H,3H2,1-2H3/b6-4+
InChIKeyQUVJGFHBPSABRV-GQCTYLIASA-N
MW115.13 g/mol
LogP0.25
Rot. Bonds2

About methyl 3-methyliminopropanoate

methyl 3-methyliminopropanoate (PubChem CID 91044359) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is methyl 3-methyliminopropanoate.

Molecular Properties

Compound Namemethyl 3-methyliminopropanoate
PubChem CID91044359
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namemethyl 3-methyliminopropanoate
SMILESC/N=C/CC(=O)OC
InChIInChI=1S/C5H9NO2/c1-6-4-3-5(7)8-2/h4H,3H2,1-2H3/b6-4+
InChIKeyQUVJGFHBPSABRV-GQCTYLIASA-N
XLogP0.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyliminopropanoate?
The IUPAC name of methyl 3-methyliminopropanoate (CID 91044359) is methyl 3-methyliminopropanoate.
What is the SMILES notation for methyl 3-methyliminopropanoate?
The canonical SMILES for methyl 3-methyliminopropanoate is C/N=C/CC(=O)OC.
What is the InChIKey of methyl 3-methyliminopropanoate?
The InChIKey is QUVJGFHBPSABRV-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO2/c1-6-4-3-5(7)8-2/h4H,3H2,1-2H3/b6-4+.
What are the key properties of methyl 3-methyliminopropanoate?
methyl 3-methyliminopropanoate has a molecular weight of 115.13 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyliminopropanoate is sourced from PubChem (CID 91044359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).