ethyl 2-acetyloxy-2-cyano-2-phenylacetate

C13H13NO4 — CID 135039812

IUPACethyl 2-acetyloxy-2-cyano-2-phenylacetate
SMILESCCOC(=O)C(C#N)(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H13NO4/c1-3-17-12(16)13(9-14,18-10(2)15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
InChIKeyGJFAGTAMTFYCOZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.53
Rot. Bonds4

About ethyl 2-acetyloxy-2-cyano-2-phenylacetate

ethyl 2-acetyloxy-2-cyano-2-phenylacetate (PubChem CID 135039812) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-acetyloxy-2-cyano-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-2-cyano-2-phenylacetate
PubChem CID135039812
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-acetyloxy-2-cyano-2-phenylacetate
SMILESCCOC(=O)C(C#N)(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H13NO4/c1-3-17-12(16)13(9-14,18-10(2)15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
InChIKeyGJFAGTAMTFYCOZ-UHFFFAOYSA-N
XLogP1.53
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-2-cyano-2-phenylacetate?
The IUPAC name of ethyl 2-acetyloxy-2-cyano-2-phenylacetate (CID 135039812) is ethyl 2-acetyloxy-2-cyano-2-phenylacetate.
What is the SMILES notation for ethyl 2-acetyloxy-2-cyano-2-phenylacetate?
The canonical SMILES for ethyl 2-acetyloxy-2-cyano-2-phenylacetate is CCOC(=O)C(C#N)(OC(C)=O)c1ccccc1.
What is the InChIKey of ethyl 2-acetyloxy-2-cyano-2-phenylacetate?
The InChIKey is GJFAGTAMTFYCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-17-12(16)13(9-14,18-10(2)15)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-acetyloxy-2-cyano-2-phenylacetate?
ethyl 2-acetyloxy-2-cyano-2-phenylacetate has a molecular weight of 247.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-2-cyano-2-phenylacetate is sourced from PubChem (CID 135039812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).