ethyl 3-formyliminopropanoate

C6H9NO3 — CID 87555267

IUPACethyl 3-formyliminopropanoate
SMILESCCOC(=O)C/C=N/C=O
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h4-5H,2-3H2,1H3/b7-4+
InChIKeyIHPACJRDOFUQLG-QPJJXVBHSA-N
MW143.14 g/mol
LogP0.17
Rot. Bonds4

About ethyl 3-formyliminopropanoate

ethyl 3-formyliminopropanoate (PubChem CID 87555267) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is ethyl 3-formyliminopropanoate.

Molecular Properties

Compound Nameethyl 3-formyliminopropanoate
PubChem CID87555267
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameethyl 3-formyliminopropanoate
SMILESCCOC(=O)C/C=N/C=O
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h4-5H,2-3H2,1H3/b7-4+
InChIKeyIHPACJRDOFUQLG-QPJJXVBHSA-N
XLogP0.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.17
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 ethyl 3-formyliminopropanoate?
The IUPAC name of ethyl 3-formyliminopropanoate (CID 87555267) is ethyl 3-formyliminopropanoate.
What is the SMILES notation for ethyl 3-formyliminopropanoate?
The canonical SMILES for ethyl 3-formyliminopropanoate is CCOC(=O)C/C=N/C=O.
What is the InChIKey of ethyl 3-formyliminopropanoate?
The InChIKey is IHPACJRDOFUQLG-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h4-5H,2-3H2,1H3/b7-4+.
What are the key properties of ethyl 3-formyliminopropanoate?
ethyl 3-formyliminopropanoate has a molecular weight of 143.14 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyliminopropanoate is sourced from PubChem (CID 87555267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).