2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile

C21H13NO — CID 71419250

IUPAC2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile
SMILESCC(=O)c1ccccc1C#CC=CC#Cc1ccccc1C#N
InChIInChI=1S/C21H13NO/c1-17(23)21-15-9-8-13-19(21)12-5-3-2-4-10-18-11-6-7-14-20(18)16-22/h2-3,6-9,11,13-15H,1H3
InChIKeyLIPQRSJIGRFFFU-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.72
Rot. Bonds1

About 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile

2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile (PubChem CID 71419250) has the molecular formula C21H13NO and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile.

Molecular Properties

Compound Name2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile
PubChem CID71419250
Molecular FormulaC21H13NO
Molecular Weight295.34 g/mol
Exact Mass295.10
IUPAC Name2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile
SMILESCC(=O)c1ccccc1C#CC=CC#Cc1ccccc1C#N
InChIInChI=1S/C21H13NO/c1-17(23)21-15-9-8-13-19(21)12-5-3-2-4-10-18-11-6-7-14-20(18)16-22/h2-3,6-9,11,13-15H,1H3
InChIKeyLIPQRSJIGRFFFU-UHFFFAOYSA-N
XLogP3.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.72
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

2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid
CID 71419234
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
3-acetyl-2-aminobenzonitrile
CID 45086189
2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile
CID 71374577
3-acetyl-2-ethylbenzonitrile
CID 91208313
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
2-(6-thiophen-3-ylhex-3-en-1,5-diynyl)benzonitrile
CID 71419264
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458
2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile
CID 87989150
2-cyanobenzoate
CID 6995029
2-cyanobenzoyl bromide
CID 154315508
1-(2-acetylphenyl)ethanone;methane
CID 158210616

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile?
The IUPAC name of 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile (CID 71419250) is 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile.
What is the SMILES notation for 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile?
The canonical SMILES for 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile is CC(=O)c1ccccc1C#CC=CC#Cc1ccccc1C#N.
What is the InChIKey of 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile?
The InChIKey is LIPQRSJIGRFFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO/c1-17(23)21-15-9-8-13-19(21)12-5-3-2-4-10-18-11-6-7-14-20(18)16-22/h2-3,6-9,11,13-15H,1H3.
What are the key properties of 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile?
2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile has a molecular weight of 295.34 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile is sourced from PubChem (CID 71419250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).