methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate

C14H13NO2 — CID 70086378

IUPACmethyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C14H13NO2/c1-17-14(16)13-7-4-5-11(13)8-9-12-6-2-3-10-15-12/h2-3,6,10H,4-5,7H2,1H3
InChIKeyPIBFOAMYGJUKRW-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.09
Rot. Bonds1

About methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate

methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate (PubChem CID 70086378) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate
PubChem CID70086378
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Namemethyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C14H13NO2/c1-17-14(16)13-7-4-5-11(13)8-9-12-6-2-3-10-15-12/h2-3,6,10H,4-5,7H2,1H3
InChIKeyPIBFOAMYGJUKRW-UHFFFAOYSA-N
XLogP2.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylcyclopenten-1-yl)ethynyl]pyridine
CID 70075142
methyl 3-oxo-2-phenylcyclohexene-1-carboxylate
CID 10911365
2-pyridin-2-ylethynyl pyridine-2-carboxylate
CID 154461322
(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate
CID 154719080
methyl 3-cyclopentyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]propanoate
CID 67483982
2-(2,3-dihydro-1H-inden-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 55539689
methyl 2-(2-phenylethynyl)pyridine-4-carboxylate
CID 22097571
5-(2-pyridin-2-ylethynyl)thiophene-2-carboxylic acid
CID 59463148
2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid
CID 118478791
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 46554269
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide
CID 55550342
[dimethyl(2-pyridin-2-ylethynyl)silyl]oxy-dimethyl-(2-pyridin-2-ylethynyl)silane
CID 101345226

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate?
The IUPAC name of methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate (CID 70086378) is methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate is COC(=O)C1=C(C#Cc2ccccn2)CCC1.
What is the InChIKey of methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate?
The InChIKey is PIBFOAMYGJUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-17-14(16)13-7-4-5-11(13)8-9-12-6-2-3-10-15-12/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate?
methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 70086378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).