3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile

C15H10N2O — CID 70687097

IUPAC3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile
SMILESCOc1cccc(C#Cc2cccc(C#N)c2)n1
InChIInChI=1S/C15H10N2O/c1-18-15-7-3-6-14(17-15)9-8-12-4-2-5-13(10-12)11-16/h2-7,10H,1H3
InChIKeySPSDUBTYNMELGC-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.36
Rot. Bonds1

About 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile

3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile (PubChem CID 70687097) has the molecular formula C15H10N2O and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile
PubChem CID70687097
Molecular FormulaC15H10N2O
Molecular Weight234.26 g/mol
Exact Mass234.08
IUPAC Name3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile
SMILESCOc1cccc(C#Cc2cccc(C#N)c2)n1
InChIInChI=1S/C15H10N2O/c1-18-15-7-3-6-14(17-15)9-8-12-4-2-5-13(10-12)11-16/h2-7,10H,1H3
InChIKeySPSDUBTYNMELGC-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

2-Methoxy-4,6-diphenylpyridine-3-carbonitrile
CID 678565
2-Methoxy-6-methylnicotinonitrile
CID 5323803
2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine
CID 5311462
2-Methyl-6-(3-p-tolyloxy-prop-1-ynyl)pyridine
CID 11481793
2-(3-Chloro-benzyloxy)-6-methyl-isonicotinonitrile
CID 15949470
4-(Methoxymethyl)-6-methyl-2-phenoxypyridine-3-carbonitrile
CID 709284
4-(4-Chlorophenyl)-2-methoxy-6-phenylpyridine-3-carbonitrile
CID 678564
4-(4-Fluorophenyl)-2-methoxy-6-phenylpyridine-3-carbonitrile
CID 789665
4,6-Dimethyl-2-phenoxy-nicotinonitrile
CID 946983
2-Methoxy-4,6-dimethylnicotinonitrile
CID 595276
6-[(3-Chlorophenyl)methoxy]-4-methylpyridine-2-carbonitrile
CID 73755216
2-(4-Fluorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 723818

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile (CID 70687097) is 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile is COc1cccc(C#Cc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile?
The InChIKey is SPSDUBTYNMELGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O/c1-18-15-7-3-6-14(17-15)9-8-12-4-2-5-13(10-12)11-16/h2-7,10H,1H3.
What are the key properties of 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile?
3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile 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 3-[2-(6-methoxy-2-pyridinyl)ethynyl]benzonitrile is sourced from PubChem (CID 70687097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).