4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile

C17H8ClN — CID 71697683

IUPAC4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile
SMILESN#Cc1ccc(C#CC#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H8ClN/c18-17-7-3-6-15(12-17)5-2-1-4-14-8-10-16(13-19)11-9-14/h3,6-12H
InChIKeyIDEONTWUUCVZAF-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.61
Rot. Bonds

About 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile

4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile (PubChem CID 71697683) has the molecular formula C17H8ClN and a molecular weight of 261.71 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile
PubChem CID71697683
Molecular FormulaC17H8ClN
Molecular Weight261.71 g/mol
Exact Mass261.03
IUPAC Name4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile
SMILESN#Cc1ccc(C#CC#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H8ClN/c18-17-7-3-6-15(12-17)5-2-1-4-14-8-10-16(13-19)11-9-14/h3,6-12H
InChIKeyIDEONTWUUCVZAF-UHFFFAOYSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile
CID 71530971
4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
CID 62646634
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 55101512
3-chlorobenzonitrile;1-(3-chlorophenyl)cyclopropan-1-amine;hydrochloride
CID 159605665
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
azane;1,3-dichlorobenzene
CID 67301049
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 47162176
3-bromo-5-(3-chlorophenyl)sulfanylbenzonitrile
CID 102818471
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile?
The IUPAC name of 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile (CID 71697683) is 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile?
The canonical SMILES for 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile is N#Cc1ccc(C#CC#Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile?
The InChIKey is IDEONTWUUCVZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClN/c18-17-7-3-6-15(12-17)5-2-1-4-14-8-10-16(13-19)11-9-14/h3,6-12H.
What are the key properties of 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile?
4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile has a molecular weight of 261.71 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile is sourced from PubChem (CID 71697683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).