ethyl 2-cyano-3-cyclohexyliminobutanoate

C13H20N2O2 — CID 57098645

IUPACethyl 2-cyano-3-cyclohexyliminobutanoate
SMILESCCOC(=O)C(C#N)/C(C)=N/C1CCCCC1
InChIInChI=1S/C13H20N2O2/c1-3-17-13(16)12(9-14)10(2)15-11-7-5-4-6-8-11/h11-12H,3-8H2,1-2H3/b15-10+
InChIKeyJQBSGQWUFBRDMA-XNTDXEJSSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds4

About ethyl 2-cyano-3-cyclohexyliminobutanoate

ethyl 2-cyano-3-cyclohexyliminobutanoate (PubChem CID 57098645) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 2-cyano-3-cyclohexyliminobutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-cyclohexyliminobutanoate
PubChem CID57098645
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 2-cyano-3-cyclohexyliminobutanoate
SMILESCCOC(=O)C(C#N)/C(C)=N/C1CCCCC1
InChIInChI=1S/C13H20N2O2/c1-3-17-13(16)12(9-14)10(2)15-11-7-5-4-6-8-11/h11-12H,3-8H2,1-2H3/b15-10+
InChIKeyJQBSGQWUFBRDMA-XNTDXEJSSA-N
XLogP2.48
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butyl 3-cyclohexyliminobutanoate
CID 19796781
Ethyl 3-cyclohexyliminobutanoate
CID 19796784
Propyl 3-cyclohexyliminobutanoate
CID 19796797
Ethyl 2-cyano-3-(2-methylpropylimino)butanoate
CID 57218120
3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide
CID 135380275
3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide
CID 135380276
Ethyl 3-cyano-2-cyclohexylimino-3-methylbutanoate
CID 141734329
Propan-2-yl 2-cyclohexylimino-3-methylbutanoate
CID 158098457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-cyclohexyliminobutanoate?
The IUPAC name of ethyl 2-cyano-3-cyclohexyliminobutanoate (CID 57098645) is ethyl 2-cyano-3-cyclohexyliminobutanoate.
What is the SMILES notation for ethyl 2-cyano-3-cyclohexyliminobutanoate?
The canonical SMILES for ethyl 2-cyano-3-cyclohexyliminobutanoate is CCOC(=O)C(C#N)/C(C)=N/C1CCCCC1.
What is the InChIKey of ethyl 2-cyano-3-cyclohexyliminobutanoate?
The InChIKey is JQBSGQWUFBRDMA-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-17-13(16)12(9-14)10(2)15-11-7-5-4-6-8-11/h11-12H,3-8H2,1-2H3/b15-10+.
What are the key properties of ethyl 2-cyano-3-cyclohexyliminobutanoate?
ethyl 2-cyano-3-cyclohexyliminobutanoate has a molecular weight of 236.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-cyclohexyliminobutanoate is sourced from PubChem (CID 57098645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).