ethyl 3-(cyanomethylimino)butanoate

C8H12N2O2 — CID 123617364

IUPACethyl 3-(cyanomethylimino)butanoate
SMILESCCOC(=O)C/C(C)=N/CC#N
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)6-7(2)10-5-4-9/h3,5-6H2,1-2H3/b10-7+
InChIKeyHHVADPFWYSYQCG-JXMROGBWSA-N
MW168.20 g/mol
LogP0.92
Rot. Bonds4

About ethyl 3-(cyanomethylimino)butanoate

ethyl 3-(cyanomethylimino)butanoate (PubChem CID 123617364) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 3-(cyanomethylimino)butanoate.

Molecular Properties

Compound Nameethyl 3-(cyanomethylimino)butanoate
PubChem CID123617364
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 3-(cyanomethylimino)butanoate
SMILESCCOC(=O)C/C(C)=N/CC#N
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)6-7(2)10-5-4-9/h3,5-6H2,1-2H3/b10-7+
InChIKeyHHVADPFWYSYQCG-JXMROGBWSA-N
XLogP0.92
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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 3-[3-(dimethylamino)propylimino]butanoate
CID 7058666
Ethyl 3-(methylimino)butanoate
CID 12399140
Ethyl 2-methyliminobutanoate
CID 18322595
Ethyl 3-butyliminobutanoate
CID 19796780
Propyl 3-butyliminobutanoate
CID 19796782
Butyl 3-butyliminobutanoate
CID 19796792
Ethyl 3-[4-[(4-ethoxy-4-oxobutan-2-ylidene)amino]butylimino]butanoate
CID 25745193
Methyl 3-(cyanomethylimino)butanoate
CID 53660361
Methyl 3-propyliminobutanoate
CID 53736733
Propyl 3-methyliminobutanoate
CID 53738329

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyanomethylimino)butanoate?
The IUPAC name of ethyl 3-(cyanomethylimino)butanoate (CID 123617364) is ethyl 3-(cyanomethylimino)butanoate.
What is the SMILES notation for ethyl 3-(cyanomethylimino)butanoate?
The canonical SMILES for ethyl 3-(cyanomethylimino)butanoate is CCOC(=O)C/C(C)=N/CC#N.
What is the InChIKey of ethyl 3-(cyanomethylimino)butanoate?
The InChIKey is HHVADPFWYSYQCG-JXMROGBWSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-12-8(11)6-7(2)10-5-4-9/h3,5-6H2,1-2H3/b10-7+.
What are the key properties of ethyl 3-(cyanomethylimino)butanoate?
ethyl 3-(cyanomethylimino)butanoate has a molecular weight of 168.20 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyanomethylimino)butanoate is sourced from PubChem (CID 123617364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).