ethyl 2-ethyliminopropanoate

C7H13NO2 — CID 57041047

IUPACethyl 2-ethyliminopropanoate
SMILESCC/N=C(\C)C(=O)OCC
InChIInChI=1S/C7H13NO2/c1-4-8-6(3)7(9)10-5-2/h4-5H2,1-3H3/b8-6+
InChIKeyQEQLKDVPJPAMLK-SOFGYWHQSA-N
MW143.19 g/mol
LogP1.03
Rot. Bonds3

About ethyl 2-ethyliminopropanoate

ethyl 2-ethyliminopropanoate (PubChem CID 57041047) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is ethyl 2-ethyliminopropanoate.

Molecular Properties

Compound Nameethyl 2-ethyliminopropanoate
PubChem CID57041047
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nameethyl 2-ethyliminopropanoate
SMILESCC/N=C(\C)C(=O)OCC
InChIInChI=1S/C7H13NO2/c1-4-8-6(3)7(9)10-5-2/h4-5H2,1-3H3/b8-6+
InChIKeyQEQLKDVPJPAMLK-SOFGYWHQSA-N
XLogP1.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(2,2,2-trifluoroethylimino)propanoate
CID 134862720
2,4-Dimethyl-5(2H)-oxazolone
CID 45086565
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
3,5-dimethyl-3,6-dihydro-2H-1,4-oxazin-2-one
CID 12373800
(5S)-3,5-dimethyl-2,5-dihydro-1,4-oxazin-6-one
CID 45086570
Ethyl (2E)-2-(butylimino)propanoate
CID 12330082
Ethyl 3-(methylimino)butanoate
CID 12399140
Ethyl 2-methyliminobutanoate
CID 18322595
Methyl 2-methyliminopropanoate
CID 18322602
Ethyl 2-methyliminopropanoate
CID 20717755
Ethyl 2-(propan-2-ylideneamino)acetate
CID 21016696
2H-1,4-Oxazin-2-one, 5,6-dihydro-3-methyl-
CID 45086551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyliminopropanoate?
The IUPAC name of ethyl 2-ethyliminopropanoate (CID 57041047) is ethyl 2-ethyliminopropanoate.
What is the SMILES notation for ethyl 2-ethyliminopropanoate?
The canonical SMILES for ethyl 2-ethyliminopropanoate is CC/N=C(\C)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyliminopropanoate?
The InChIKey is QEQLKDVPJPAMLK-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-8-6(3)7(9)10-5-2/h4-5H2,1-3H3/b8-6+.
What are the key properties of ethyl 2-ethyliminopropanoate?
ethyl 2-ethyliminopropanoate has a molecular weight of 143.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyliminopropanoate is sourced from PubChem (CID 57041047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).