ethyl 2-cyano-3-(2-methylpropylimino)butanoate

C11H18N2O2 — CID 57218120

IUPACethyl 2-cyano-3-(2-methylpropylimino)butanoate
SMILESCCOC(=O)C(C#N)/C(C)=N/CC(C)C
InChIInChI=1S/C11H18N2O2/c1-5-15-11(14)10(6-12)9(4)13-7-8(2)3/h8,10H,5,7H2,1-4H3/b13-9+
InChIKeyHMDONWMPZIWCBA-UKTHLTGXSA-N
MW210.28 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-cyano-3-(2-methylpropylimino)butanoate

ethyl 2-cyano-3-(2-methylpropylimino)butanoate (PubChem CID 57218120) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-methylpropylimino)butanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-methylpropylimino)butanoate
PubChem CID57218120
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl 2-cyano-3-(2-methylpropylimino)butanoate
SMILESCCOC(=O)C(C#N)/C(C)=N/CC(C)C
InChIInChI=1S/C11H18N2O2/c1-5-15-11(14)10(6-12)9(4)13-7-8(2)3/h8,10H,5,7H2,1-4H3/b13-9+
InChIKeyHMDONWMPZIWCBA-UKTHLTGXSA-N
XLogP1.81
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.81
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

Ethyl 2-methyl-3-methyliminobutanoate
CID 12399141
3-Cyanobutyl 3-iminobutanoate
CID 53764785
2-Cyanoethyl 3-butyliminobutanoate
CID 53802201
2-Cyanoethyl 3-methyliminobutanoate
CID 53928374
2-Cyanoethyl 3-(2-methylpropylimino)butanoate
CID 54189827
2-Cyanoethyl 3-(2-methoxyethylimino)butanoate
CID 54393385
Ethyl 3-(2-methylpropylimino)butanoate
CID 54534452
Ethyl 2-cyano-3-methyliminobutanoate
CID 57021844
Ethyl 2-cyano-3-cyclohexyliminobutanoate
CID 57098645
tert-butyl 2-cyano-2-(3,6-dihydro-2H-1,4-oxazin-5-yl)acetate
CID 91315568
Ethyl 3-(cyanomethylimino)butanoate
CID 123617364
ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate
CID 8811906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2-methylpropylimino)butanoate?
The IUPAC name of ethyl 2-cyano-3-(2-methylpropylimino)butanoate (CID 57218120) is ethyl 2-cyano-3-(2-methylpropylimino)butanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-methylpropylimino)butanoate?
The canonical SMILES for ethyl 2-cyano-3-(2-methylpropylimino)butanoate is CCOC(=O)C(C#N)/C(C)=N/CC(C)C.
What is the InChIKey of ethyl 2-cyano-3-(2-methylpropylimino)butanoate?
The InChIKey is HMDONWMPZIWCBA-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-15-11(14)10(6-12)9(4)13-7-8(2)3/h8,10H,5,7H2,1-4H3/b13-9+.
What are the key properties of ethyl 2-cyano-3-(2-methylpropylimino)butanoate?
ethyl 2-cyano-3-(2-methylpropylimino)butanoate has a molecular weight of 210.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-methylpropylimino)butanoate is sourced from PubChem (CID 57218120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).