ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate

C13H18N2O2 — CID 7546032

IUPACethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate
SMILESC#CC(CC)(CC)/N=C/C(C#N)C(=O)OCC
InChIInChI=1S/C13H18N2O2/c1-5-13(6-2,7-3)15-10-11(9-14)12(16)17-8-4/h1,10-11H,6-8H2,2-4H3/b15-10+
InChIKeyAMHJRAASTVHMEB-XNTDXEJSSA-N
MW234.30 g/mol
LogP1.95
Rot. Bonds6

About ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate

ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate (PubChem CID 7546032) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate
PubChem CID7546032
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate
SMILESC#CC(CC)(CC)/N=C/C(C#N)C(=O)OCC
InChIInChI=1S/C13H18N2O2/c1-5-13(6-2,7-3)15-10-11(9-14)12(16)17-8-4/h1,10-11H,6-8H2,2-4H3/b15-10+
InChIKeyAMHJRAASTVHMEB-XNTDXEJSSA-N
XLogP1.95
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-cyano-3-[(2R)-2-cyano-3-methylbutan-2-yl]iminopropanoate
CID 8811906
ethyl (2S)-2-cyano-3-[(2S)-2-cyano-3-methylbutan-2-yl]iminopropanoate
CID 8811907

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate?
The IUPAC name of ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate (CID 7546032) is ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate is C#CC(CC)(CC)/N=C/C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate?
The InChIKey is AMHJRAASTVHMEB-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-5-13(6-2,7-3)15-10-11(9-14)12(16)17-8-4/h1,10-11H,6-8H2,2-4H3/b15-10+.
What are the key properties of ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate?
ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate has a molecular weight of 234.30 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 ethyl 2-cyano-3-(3-ethylpent-1-yn-3-ylimino)propanoate is sourced from PubChem (CID 7546032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).