ethyl 3-(methylideneamino)propanoate

C6H11NO2 — CID 71507333

IUPACethyl 3-(methylideneamino)propanoate
SMILESC=NCCC(=O)OCC
InChIInChI=1S/C6H11NO2/c1-3-9-6(8)4-5-7-2/h2-5H2,1H3
InChIKeyUZHZCGHZMLXBNT-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.64
Rot. Bonds4

About ethyl 3-(methylideneamino)propanoate

ethyl 3-(methylideneamino)propanoate (PubChem CID 71507333) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is ethyl 3-(methylideneamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(methylideneamino)propanoate
PubChem CID71507333
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Nameethyl 3-(methylideneamino)propanoate
SMILESC=NCCC(=O)OCC
InChIInChI=1S/C6H11NO2/c1-3-9-6(8)4-5-7-2/h2-5H2,1H3
InChIKeyUZHZCGHZMLXBNT-UHFFFAOYSA-N
XLogP0.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.64
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 ethyl 3-(methylideneamino)propanoate?
The IUPAC name of ethyl 3-(methylideneamino)propanoate (CID 71507333) is ethyl 3-(methylideneamino)propanoate.
What is the SMILES notation for ethyl 3-(methylideneamino)propanoate?
The canonical SMILES for ethyl 3-(methylideneamino)propanoate is C=NCCC(=O)OCC.
What is the InChIKey of ethyl 3-(methylideneamino)propanoate?
The InChIKey is UZHZCGHZMLXBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-9-6(8)4-5-7-2/h2-5H2,1H3.
What are the key properties of ethyl 3-(methylideneamino)propanoate?
ethyl 3-(methylideneamino)propanoate has a molecular weight of 129.16 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methylideneamino)propanoate is sourced from PubChem (CID 71507333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).