ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate

C10H11N3O3 — CID 536178

IUPACethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate
SMILESCCOC(=O)CN(C=C(C#N)C#N)C(C)=O
InChIInChI=1S/C10H11N3O3/c1-3-16-10(15)7-13(8(2)14)6-9(4-11)5-12/h6H,3,7H2,1-2H3
InChIKeyUXTZMBKRLQBDHF-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.33
Rot. Bonds4

About ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate

ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate (PubChem CID 536178) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate
PubChem CID536178
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Nameethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate
SMILESCCOC(=O)CN(C=C(C#N)C#N)C(C)=O
InChIInChI=1S/C10H11N3O3/c1-3-16-10(15)7-13(8(2)14)6-9(4-11)5-12/h6H,3,7H2,1-2H3
InChIKeyUXTZMBKRLQBDHF-UHFFFAOYSA-N
XLogP0.33
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate?
The IUPAC name of ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate (CID 536178) is ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate.
What is the SMILES notation for ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate?
The canonical SMILES for ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate is CCOC(=O)CN(C=C(C#N)C#N)C(C)=O.
What is the InChIKey of ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate?
The InChIKey is UXTZMBKRLQBDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-3-16-10(15)7-13(8(2)14)6-9(4-11)5-12/h6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate?
ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate has a molecular weight of 221.22 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate is sourced from PubChem (CID 536178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).