2-cyanoethyl 3-(2-methylpropylimino)butanoate

C11H18N2O2 — CID 54189827

IUPAC2-cyanoethyl 3-(2-methylpropylimino)butanoate
SMILESC/C(CC(=O)OCCC#N)=N\CC(C)C
InChIInChI=1S/C11H18N2O2/c1-9(2)8-13-10(3)7-11(14)15-6-4-5-12/h9H,4,6-8H2,1-3H3/b13-10+
InChIKeyPHSRFXGBLNEEGI-JLHYYAGUSA-N
MW210.28 g/mol
LogP1.95
Rot. Bonds6

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

2-cyanoethyl 3-(2-methylpropylimino)butanoate (PubChem CID 54189827) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-cyanoethyl 3-(2-methylpropylimino)butanoate.

Molecular Properties

Compound Name2-cyanoethyl 3-(2-methylpropylimino)butanoate
PubChem CID54189827
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-cyanoethyl 3-(2-methylpropylimino)butanoate
SMILESC/C(CC(=O)OCCC#N)=N\CC(C)C
InChIInChI=1S/C11H18N2O2/c1-9(2)8-13-10(3)7-11(14)15-6-4-5-12/h9H,4,6-8H2,1-3H3/b13-10+
InChIKeyPHSRFXGBLNEEGI-JLHYYAGUSA-N
XLogP1.95
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-methyliminobutanoate
CID 12399141
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
Propyl 3-ethyliminobutanoate
CID 54218026
2-Cyanoethyl 3-(2-methoxyethylimino)butanoate
CID 54393385
Ethyl 3-(2-methylpropylimino)butanoate
CID 54534452
Ethyl 2-cyano-3-methyliminobutanoate
CID 57021844

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3-(2-methylpropylimino)butanoate?
The IUPAC name of 2-cyanoethyl 3-(2-methylpropylimino)butanoate (CID 54189827) is 2-cyanoethyl 3-(2-methylpropylimino)butanoate.
What is the SMILES notation for 2-cyanoethyl 3-(2-methylpropylimino)butanoate?
The canonical SMILES for 2-cyanoethyl 3-(2-methylpropylimino)butanoate is C/C(CC(=O)OCCC#N)=N\CC(C)C.
What is the InChIKey of 2-cyanoethyl 3-(2-methylpropylimino)butanoate?
The InChIKey is PHSRFXGBLNEEGI-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-9(2)8-13-10(3)7-11(14)15-6-4-5-12/h9H,4,6-8H2,1-3H3/b13-10+.
What are the key properties of 2-cyanoethyl 3-(2-methylpropylimino)butanoate?
2-cyanoethyl 3-(2-methylpropylimino)butanoate has a molecular weight of 210.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-(2-methylpropylimino)butanoate is sourced from PubChem (CID 54189827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).