ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate

C16H15NO2 — CID 24813037

IUPACethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC1C#Cc1ccccc1
InChIInChI=1S/C16H15NO2/c1-2-19-16(18)17-13-7-6-10-15(17)12-11-14-8-4-3-5-9-14/h3-10,13,15H,2H2,1H3
InChIKeyFYMNZNTZHJMXGI-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.95
Rot. Bonds1

About ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate

ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate (PubChem CID 24813037) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
PubChem CID24813037
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC1C#Cc1ccccc1
InChIInChI=1S/C16H15NO2/c1-2-19-16(18)17-13-7-6-10-15(17)12-11-14-8-4-3-5-9-14/h3-10,13,15H,2H2,1H3
InChIKeyFYMNZNTZHJMXGI-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyl-2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
CID 101489829
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101024758
methyl (2R)-2-(3-acetyloxyprop-1-ynyl)-2H-pyridine-1-carboxylate
CID 102323950
ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate
CID 11185554
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
ethyl 1-(2-phenylethynyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 132523369
ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate
CID 12604237
5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10575245
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate (CID 24813037) is ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate is CCOC(=O)N1C=CC=CC1C#Cc1ccccc1.
What is the InChIKey of ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate?
The InChIKey is FYMNZNTZHJMXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-2-19-16(18)17-13-7-6-10-15(17)12-11-14-8-4-3-5-9-14/h3-10,13,15H,2H2,1H3.
What are the key properties of ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate?
ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 24813037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).