ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate

C15H13NO2 — CID 134862810

IUPACethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1C#Cc1ccccc1
InChIInChI=1S/C15H13NO2/c1-2-18-15(17)14-9-6-11-16(14)12-10-13-7-4-3-5-8-13/h3-9,11H,2H2,1H3
InChIKeyKZNCILZMCVFVDC-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.52
Rot. Bonds2

About ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate

ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate (PubChem CID 134862810) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate
PubChem CID134862810
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Nameethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1C#Cc1ccccc1
InChIInChI=1S/C15H13NO2/c1-2-18-15(17)14-9-6-11-16(14)12-10-13-7-4-3-5-8-13/h3-9,11H,2H2,1H3
InChIKeyKZNCILZMCVFVDC-UHFFFAOYSA-N
XLogP2.52
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate (CID 134862810) is ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate is CCOC(=O)c1cccn1C#Cc1ccccc1.
What is the InChIKey of ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate?
The InChIKey is KZNCILZMCVFVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-2-18-15(17)14-9-6-11-16(14)12-10-13-7-4-3-5-8-13/h3-9,11H,2H2,1H3.
What are the key properties of ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate?
ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-phenylethynyl)pyrrole-2-carboxylate is sourced from PubChem (CID 134862810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).