2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile

C19H12N2 — CID 54597602

IUPAC2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile
SMILESN#CCc1ccc2cc(C#Cc3ccccc3)ccc2n1
InChIInChI=1S/C19H12N2/c20-13-12-18-10-9-17-14-16(8-11-19(17)21-18)7-6-15-4-2-1-3-5-15/h1-5,8-11,14H,12H2
InChIKeyYJFUBXCNKJZRNC-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.70
Rot. Bonds1

About 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile

2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile (PubChem CID 54597602) has the molecular formula C19H12N2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile
PubChem CID54597602
Molecular FormulaC19H12N2
Molecular Weight268.32 g/mol
Exact Mass268.10
IUPAC Name2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile
SMILESN#CCc1ccc2cc(C#Cc3ccccc3)ccc2n1
InChIInChI=1S/C19H12N2/c20-13-12-18-10-9-17-14-16(8-11-19(17)21-18)7-6-15-4-2-1-3-5-15/h1-5,8-11,14H,12H2
InChIKeyYJFUBXCNKJZRNC-UHFFFAOYSA-N
XLogP3.70
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.70
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

[6-[2-(4-fluorophenyl)ethynyl]quinolin-2-yl]methanamine
CID 150505701
2-(2-phenylethynyl)anthracene
CID 143875510
4-(2-methylquinolin-6-yl)but-3-ynenitrile
CID 170475554
2-phenylethynylbenzene;hydrofluoride
CID 158259923
(6-ethynylquinolin-2-yl)methanamine
CID 150208190
7-(2-phenylethynyl)quinoline
CID 101476141
2-[4-(quinolin-2-ylmethylamino)phenyl]acetonitrile
CID 60673249
2-[4-(dimethylamino)quinolin-2-yl]acetonitrile
CID 82241601
4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]-2-pyridinyl]pyridine
CID 102151582
2-(6-amino-4-phenyl-2-pyridinyl)acetonitrile
CID 131378393
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
1,2,7-tris(2-phenylethynyl)naphthalene
CID 86009287

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile?
The IUPAC name of 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile (CID 54597602) is 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile?
The canonical SMILES for 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile is N#CCc1ccc2cc(C#Cc3ccccc3)ccc2n1.
What is the InChIKey of 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile?
The InChIKey is YJFUBXCNKJZRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2/c20-13-12-18-10-9-17-14-16(8-11-19(17)21-18)7-6-15-4-2-1-3-5-15/h1-5,8-11,14H,12H2.
What are the key properties of 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile?
2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-phenylethynyl)quinolin-2-yl]acetonitrile is sourced from PubChem (CID 54597602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).