methyl 4-(2-pyridin-3-ylethynyl)benzoate

C15H11NO2 — CID 15898469

IUPACmethyl 4-(2-pyridin-3-ylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2cccnc2)cc1
InChIInChI=1S/C15H11NO2/c1-18-15(17)14-8-6-12(7-9-14)4-5-13-3-2-10-16-11-13/h2-3,6-11H,1H3
InChIKeyPWHWVGKLMBLDMR-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.27
Rot. Bonds1

About methyl 4-(2-pyridin-3-ylethynyl)benzoate

methyl 4-(2-pyridin-3-ylethynyl)benzoate (PubChem CID 15898469) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl 4-(2-pyridin-3-ylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-pyridin-3-ylethynyl)benzoate
PubChem CID15898469
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Namemethyl 4-(2-pyridin-3-ylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2cccnc2)cc1
InChIInChI=1S/C15H11NO2/c1-18-15(17)14-8-6-12(7-9-14)4-5-13-3-2-10-16-11-13/h2-3,6-11H,1H3
InChIKeyPWHWVGKLMBLDMR-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

1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68755887
methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68759808
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate
CID 68756203
methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68756538
3-[2-(4-methylphenyl)ethynyl]pyridine
CID 11252533
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
CID 22254315
CID 22254315
N-methyl-4-(2-pyridin-3-ylethynyl)aniline
CID 151245112

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-pyridin-3-ylethynyl)benzoate?
The IUPAC name of methyl 4-(2-pyridin-3-ylethynyl)benzoate (CID 15898469) is methyl 4-(2-pyridin-3-ylethynyl)benzoate.
What is the SMILES notation for methyl 4-(2-pyridin-3-ylethynyl)benzoate?
The canonical SMILES for methyl 4-(2-pyridin-3-ylethynyl)benzoate is COC(=O)c1ccc(C#Cc2cccnc2)cc1.
What is the InChIKey of methyl 4-(2-pyridin-3-ylethynyl)benzoate?
The InChIKey is PWHWVGKLMBLDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c1-18-15(17)14-8-6-12(7-9-14)4-5-13-3-2-10-16-11-13/h2-3,6-11H,1H3.
What are the key properties of methyl 4-(2-pyridin-3-ylethynyl)benzoate?
methyl 4-(2-pyridin-3-ylethynyl)benzoate 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 4-(2-pyridin-3-ylethynyl)benzoate is sourced from PubChem (CID 15898469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).