methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate

C15H10FNO2 — CID 90103011

IUPACmethyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C15H10FNO2/c1-19-15(18)14-8-7-12(10-17-14)6-5-11-3-2-4-13(16)9-11/h2-4,7-10H,1H3
InChIKeyZHENSJGDVIGLMH-UHFFFAOYSA-N
MW255.25 g/mol
LogP2.41
Rot. Bonds1

About methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate

methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate (PubChem CID 90103011) has the molecular formula C15H10FNO2 and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
PubChem CID90103011
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Namemethyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C15H10FNO2/c1-19-15(18)14-8-7-12(10-17-14)6-5-11-3-2-4-13(16)9-11/h2-4,7-10H,1H3
InChIKeyZHENSJGDVIGLMH-UHFFFAOYSA-N
XLogP2.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 52.41
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 methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate (CID 90103011) is methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate is COC(=O)c1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate?
The InChIKey is ZHENSJGDVIGLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2/c1-19-15(18)14-8-7-12(10-17-14)6-5-11-3-2-4-13(16)9-11/h2-4,7-10H,1H3.
What are the key properties of methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate?
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate has a molecular weight of 255.25 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 90103011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).