ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate

C14H14N2O3 — CID 44522937

IUPACethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate
SMILESCCOC(=O)C(C#N)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C14H14N2O3/c1-2-19-14(18)12(10-15)16-13(17)9-8-11-6-4-3-5-7-11/h3-9,12H,2H2,1H3,(H,16,17)
InChIKeyGQTLZSJYJLNEGF-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.27
Rot. Bonds5

About ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate

ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate (PubChem CID 44522937) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate
PubChem CID44522937
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate
SMILESCCOC(=O)C(C#N)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C14H14N2O3/c1-2-19-14(18)12(10-15)16-13(17)9-8-11-6-4-3-5-7-11/h3-9,12H,2H2,1H3,(H,16,17)
InChIKeyGQTLZSJYJLNEGF-UHFFFAOYSA-N
XLogP1.27
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate (CID 44522937) is ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate is CCOC(=O)C(C#N)NC(=O)C=Cc1ccccc1.
What is the InChIKey of ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate?
The InChIKey is GQTLZSJYJLNEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-19-14(18)12(10-15)16-13(17)9-8-11-6-4-3-5-7-11/h3-9,12H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate?
ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate has a molecular weight of 258.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-phenylprop-2-enoylamino)acetate is sourced from PubChem (CID 44522937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).