ethyl 3-iminopropanoate

C5H9NO2 — CID 22749237

IUPACethyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCC
InChIInChI=1S/C5H9NO2/c1-2-8-5(7)3-4-6/h4,6H,2-3H2,1H3/b6-4+
InChIKeyHCGRKWBTBGMJIH-GQCTYLIASA-N
MW115.13 g/mol
LogP0.59
Rot. Bonds3

About ethyl 3-iminopropanoate

ethyl 3-iminopropanoate (PubChem CID 22749237) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is ethyl 3-iminopropanoate.

Molecular Properties

Compound Nameethyl 3-iminopropanoate
PubChem CID22749237
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Nameethyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCC
InChIInChI=1S/C5H9NO2/c1-2-8-5(7)3-4-6/h4,6H,2-3H2,1H3/b6-4+
InChIKeyHCGRKWBTBGMJIH-GQCTYLIASA-N
XLogP0.59
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.59
H-Bond Donors ≤ 51
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-iminopropanoate?
The IUPAC name of ethyl 3-iminopropanoate (CID 22749237) is ethyl 3-iminopropanoate.
What is the SMILES notation for ethyl 3-iminopropanoate?
The canonical SMILES for ethyl 3-iminopropanoate is [H]/N=C/CC(=O)OCC.
What is the InChIKey of ethyl 3-iminopropanoate?
The InChIKey is HCGRKWBTBGMJIH-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO2/c1-2-8-5(7)3-4-6/h4,6H,2-3H2,1H3/b6-4+.
What are the key properties of ethyl 3-iminopropanoate?
ethyl 3-iminopropanoate has a molecular weight of 115.13 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iminopropanoate is sourced from PubChem (CID 22749237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).