2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile

C15H10N2O — CID 167435441

IUPAC2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile
SMILESCOc1ccc(C#Cc2cc(C#N)ccn2)cc1
InChIInChI=1S/C15H10N2O/c1-18-15-6-3-12(4-7-15)2-5-14-10-13(11-16)8-9-17-14/h3-4,6-10H,1H3
InChIKeyQKWZOHORLYDJAF-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.36
Rot. Bonds1

About 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile

2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile (PubChem CID 167435441) has the molecular formula C15H10N2O and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile
PubChem CID167435441
Molecular FormulaC15H10N2O
Molecular Weight234.26 g/mol
Exact Mass234.08
IUPAC Name2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile
SMILESCOc1ccc(C#Cc2cc(C#N)ccn2)cc1
InChIInChI=1S/C15H10N2O/c1-18-15-6-3-12(4-7-15)2-5-14-10-13(11-16)8-9-17-14/h3-4,6-10H,1H3
InChIKeyQKWZOHORLYDJAF-UHFFFAOYSA-N
XLogP2.36
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.36
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

4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
4-methoxy(13C)benzonitrile
CID 175991125
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
2-(5-methoxy-2-methylanilino)pyridine-4-carbonitrile
CID 114252744
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile (CID 167435441) is 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile is COc1ccc(C#Cc2cc(C#N)ccn2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile?
The InChIKey is QKWZOHORLYDJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O/c1-18-15-6-3-12(4-7-15)2-5-14-10-13(11-16)8-9-17-14/h3-4,6-10H,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile?
2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile has a molecular weight of 234.26 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethynyl]pyridine-4-carbonitrile is sourced from PubChem (CID 167435441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).