methyl 2-(2-phenylethynyl)pyridine-4-carboxylate

C15H11NO2 — CID 22097571

IUPACmethyl 2-(2-phenylethynyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C#Cc2ccccc2)c1
InChIInChI=1S/C15H11NO2/c1-18-15(17)13-9-10-16-14(11-13)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3
InChIKeyDOUBBQUKINFQDY-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.27
Rot. Bonds1

About methyl 2-(2-phenylethynyl)pyridine-4-carboxylate

methyl 2-(2-phenylethynyl)pyridine-4-carboxylate (PubChem CID 22097571) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl 2-(2-phenylethynyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-phenylethynyl)pyridine-4-carboxylate
PubChem CID22097571
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Namemethyl 2-(2-phenylethynyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C#Cc2ccccc2)c1
InChIInChI=1S/C15H11NO2/c1-18-15(17)13-9-10-16-14(11-13)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3
InChIKeyDOUBBQUKINFQDY-UHFFFAOYSA-N
XLogP2.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.27
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

methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid
CID 118478791
methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate
CID 87564014
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
methyl 2-diphenylphosphorylpyridine-4-carboxylate
CID 172559209
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylate
CID 170461188
methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
CID 102492554
methane;methyl 2-(aminomethyl)pyridine-4-carboxylate;methyl 2-cyanopyridine-4-carboxylate;hydrofluoride
CID 157195099
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylethynyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(2-phenylethynyl)pyridine-4-carboxylate (CID 22097571) is methyl 2-(2-phenylethynyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-phenylethynyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(2-phenylethynyl)pyridine-4-carboxylate is COC(=O)c1ccnc(C#Cc2ccccc2)c1.
What is the InChIKey of methyl 2-(2-phenylethynyl)pyridine-4-carboxylate?
The InChIKey is DOUBBQUKINFQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-18-15(17)13-9-10-16-14(11-13)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3.
What are the key properties of methyl 2-(2-phenylethynyl)pyridine-4-carboxylate?
methyl 2-(2-phenylethynyl)pyridine-4-carboxylate has a molecular weight of 237.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylethynyl)pyridine-4-carboxylate is sourced from PubChem (CID 22097571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).