3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile

C16H13N — CID 88893060

IUPAC3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile
SMILESC=C/C(C#Cc1cccc(C#N)c1)=C\C(=C)C
InChIInChI=1S/C16H13N/c1-4-14(10-13(2)3)8-9-15-6-5-7-16(11-15)12-17/h4-7,10-11H,1-2H2,3H3/b14-10+
InChIKeyZFTKPJIQPVHYFY-GXDHUFHOSA-N
MW219.29 g/mol
LogP3.60
Rot. Bonds2

About 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile

3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile (PubChem CID 88893060) has the molecular formula C16H13N and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile.

Molecular Properties

Compound Name3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile
PubChem CID88893060
Molecular FormulaC16H13N
Molecular Weight219.29 g/mol
Exact Mass219.10
IUPAC Name3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile
SMILESC=C/C(C#Cc1cccc(C#N)c1)=C\C(=C)C
InChIInChI=1S/C16H13N/c1-4-14(10-13(2)3)8-9-15-6-5-7-16(11-15)12-17/h4-7,10-11H,1-2H2,3H3/b14-10+
InChIKeyZFTKPJIQPVHYFY-GXDHUFHOSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile
CID 89247823
3-(2-trimethylsilylethynyl)benzonitrile
CID 22570318
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
3-ethenoxybenzonitrile
CID 11788364
3-hex-1-ynylbenzonitrile
CID 86099197
ethane;3-[(1E)-4-methyl-1-(methylamino)penta-1,3-dien-2-yl]benzonitrile
CID 145165460
3-(but-3-en-2-ylamino)benzonitrile
CID 102817370
3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
CID 169282312
3-but-1-enylbenzonitrile
CID 66844628
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile?
The IUPAC name of 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile (CID 88893060) is 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile.
What is the SMILES notation for 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile?
The canonical SMILES for 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile is C=C/C(C#Cc1cccc(C#N)c1)=C\C(=C)C.
What is the InChIKey of 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile?
The InChIKey is ZFTKPJIQPVHYFY-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13N/c1-4-14(10-13(2)3)8-9-15-6-5-7-16(11-15)12-17/h4-7,10-11H,1-2H2,3H3/b14-10+.
What are the key properties of 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile?
3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-1-ynyl]benzonitrile is sourced from PubChem (CID 88893060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).