2-cyanoethyl 3-(2-methoxyethylimino)butanoate

C10H16N2O3 — CID 54393385

IUPAC2-cyanoethyl 3-(2-methoxyethylimino)butanoate
SMILESCOCC/N=C(\C)CC(=O)OCCC#N
InChIInChI=1S/C10H16N2O3/c1-9(12-5-7-14-2)8-10(13)15-6-3-4-11/h3,5-8H2,1-2H3/b12-9+
InChIKeyVIFVEBNRWIXVHI-FMIVXFBMSA-N
MW212.25 g/mol
LogP0.94
Rot. Bonds7

About 2-cyanoethyl 3-(2-methoxyethylimino)butanoate

2-cyanoethyl 3-(2-methoxyethylimino)butanoate (PubChem CID 54393385) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-cyanoethyl 3-(2-methoxyethylimino)butanoate.

Molecular Properties

Compound Name2-cyanoethyl 3-(2-methoxyethylimino)butanoate
PubChem CID54393385
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-cyanoethyl 3-(2-methoxyethylimino)butanoate
SMILESCOCC/N=C(\C)CC(=O)OCCC#N
InChIInChI=1S/C10H16N2O3/c1-9(12-5-7-14-2)8-10(13)15-6-3-4-11/h3,5-8H2,1-2H3/b12-9+
InChIKeyVIFVEBNRWIXVHI-FMIVXFBMSA-N
XLogP0.94
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]ethylimino]butanoate
CID 329421
Ethyl 3-propan-2-yliminobutanoate
CID 90808573
Ethyl 2-cyano-2-(1-ethoxyethylideneamino)acetate
CID 10631811
Ethyl 3-butyliminobutanoate
CID 19796780
Propyl 3-butyliminobutanoate
CID 19796782
Butyl 3-butyliminobutanoate
CID 19796792
2-Cyanoethyl 3-butyliminobutanoate
CID 53802201
2-Cyanoethyl 3-methyliminobutanoate
CID 53928374
2-Cyanoethyl 3-(2-methylpropylimino)butanoate
CID 54189827
Propyl 3-ethyliminobutanoate
CID 54218026
Ethyl 3-(2-methoxyethylimino)butanoate
CID 54551950
Ethyl 2-cyano-3-(2-methylpropylimino)butanoate
CID 57218120

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3-(2-methoxyethylimino)butanoate?
The IUPAC name of 2-cyanoethyl 3-(2-methoxyethylimino)butanoate (CID 54393385) is 2-cyanoethyl 3-(2-methoxyethylimino)butanoate.
What is the SMILES notation for 2-cyanoethyl 3-(2-methoxyethylimino)butanoate?
The canonical SMILES for 2-cyanoethyl 3-(2-methoxyethylimino)butanoate is COCC/N=C(\C)CC(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 3-(2-methoxyethylimino)butanoate?
The InChIKey is VIFVEBNRWIXVHI-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-9(12-5-7-14-2)8-10(13)15-6-3-4-11/h3,5-8H2,1-2H3/b12-9+.
What are the key properties of 2-cyanoethyl 3-(2-methoxyethylimino)butanoate?
2-cyanoethyl 3-(2-methoxyethylimino)butanoate has a molecular weight of 212.25 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-(2-methoxyethylimino)butanoate is sourced from PubChem (CID 54393385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).