ethyl 5-cyano-2-benzofuran-1-carboxylate

C12H9NO3 — CID 67671729

IUPACethyl 5-cyano-2-benzofuran-1-carboxylate
SMILESCCOC(=O)c1occ2cc(C#N)ccc12
InChIInChI=1S/C12H9NO3/c1-2-15-12(14)11-10-4-3-8(6-13)5-9(10)7-16-11/h3-5,7H,2H2,1H3
InChIKeyURKAYTCBBXZORS-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.48
Rot. Bonds2

About ethyl 5-cyano-2-benzofuran-1-carboxylate

ethyl 5-cyano-2-benzofuran-1-carboxylate (PubChem CID 67671729) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is ethyl 5-cyano-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-benzofuran-1-carboxylate
PubChem CID67671729
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Nameethyl 5-cyano-2-benzofuran-1-carboxylate
SMILESCCOC(=O)c1occ2cc(C#N)ccc12
InChIInChI=1S/C12H9NO3/c1-2-15-12(14)11-10-4-3-8(6-13)5-9(10)7-16-11/h3-5,7H,2H2,1H3
InChIKeyURKAYTCBBXZORS-UHFFFAOYSA-N
XLogP2.48
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-benzofuran-1-carboxylate?
The IUPAC name of ethyl 5-cyano-2-benzofuran-1-carboxylate (CID 67671729) is ethyl 5-cyano-2-benzofuran-1-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-benzofuran-1-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-benzofuran-1-carboxylate is CCOC(=O)c1occ2cc(C#N)ccc12.
What is the InChIKey of ethyl 5-cyano-2-benzofuran-1-carboxylate?
The InChIKey is URKAYTCBBXZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-2-15-12(14)11-10-4-3-8(6-13)5-9(10)7-16-11/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 5-cyano-2-benzofuran-1-carboxylate?
ethyl 5-cyano-2-benzofuran-1-carboxylate has a molecular weight of 215.21 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-benzofuran-1-carboxylate is sourced from PubChem (CID 67671729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).