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

C16H12N2 — CID 70695479

IUPAC3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCCc1cccc(C#Cc2cccc(C#N)c2)n1
InChIInChI=1S/C16H12N2/c1-2-15-7-4-8-16(18-15)10-9-13-5-3-6-14(11-13)12-17/h3-8,11H,2H2,1H3
InChIKeyMTBVFNCLKSREOT-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.92
Rot. Bonds1

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

3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile (PubChem CID 70695479) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile
PubChem CID70695479
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCCc1cccc(C#Cc2cccc(C#N)c2)n1
InChIInChI=1S/C16H12N2/c1-2-15-7-4-8-16(18-15)10-9-13-5-3-6-14(11-13)12-17/h3-8,11H,2H2,1H3
InChIKeyMTBVFNCLKSREOT-UHFFFAOYSA-N
XLogP2.92
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
2-(6-ethyl-2-pyridinyl)ethynyl-trimethylsilane
CID 140713694
3-[2-(2-chloro-1,3-thiazol-4-yl)ethynyl]benzonitrile
CID 51039242
3-(2-trimethylsilylethynyl)benzonitrile
CID 22570318
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)ethynyl]benzonitrile
CID 11381051
ethane;2-ethylpyridine;3-methylbenzonitrile
CID 145128447
3-hex-1-ynylbenzonitrile
CID 86099197
3-[2-[2-methyl-1-(4-methyl-2-pyridinyl)imidazol-4-yl]ethynyl]benzonitrile
CID 11185605
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
3-but-1-enylbenzonitrile
CID 66844628
3-[2-[2-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]ethynyl]benzonitrile
CID 11256660
3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile
CID 62982617

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile (CID 70695479) is 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile is CCc1cccc(C#Cc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile?
The InChIKey is MTBVFNCLKSREOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c1-2-15-7-4-8-16(18-15)10-9-13-5-3-6-14(11-13)12-17/h3-8,11H,2H2,1H3.
What are the key properties of 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile?
3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile has a molecular weight of 232.29 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-ethyl-2-pyridinyl)ethynyl]benzonitrile is sourced from PubChem (CID 70695479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).