6-phenylocta-2,4-diynenitrile

C14H11N — CID 20795369

IUPAC6-phenylocta-2,4-diynenitrile
SMILESCCC(C#CC#CC#N)c1ccccc1
InChIInChI=1S/C14H11N/c1-2-13(9-7-4-8-12-15)14-10-5-3-6-11-14/h3,5-6,10-11,13H,2H2,1H3
InChIKeyRRGBZCKRLHLCBL-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.71
Rot. Bonds2

About 6-phenylocta-2,4-diynenitrile

6-phenylocta-2,4-diynenitrile (PubChem CID 20795369) has the molecular formula C14H11N and a molecular weight of 193.25 g/mol. Its IUPAC name is 6-phenylocta-2,4-diynenitrile.

Molecular Properties

Compound Name6-phenylocta-2,4-diynenitrile
PubChem CID20795369
Molecular FormulaC14H11N
Molecular Weight193.25 g/mol
Exact Mass193.09
IUPAC Name6-phenylocta-2,4-diynenitrile
SMILESCCC(C#CC#CC#N)c1ccccc1
InChIInChI=1S/C14H11N/c1-2-13(9-7-4-8-12-15)14-10-5-3-6-11-14/h3,5-6,10-11,13H,2H2,1H3
InChIKeyRRGBZCKRLHLCBL-UHFFFAOYSA-N
XLogP2.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.71
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

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1-chloro-3-[(3R)-3-phenylpent-1-ynyl]benzene
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3-(tert-butylamino)-2-phenylpropanenitrile
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3-hydroxy-2-phenylpropanenitrile
CID 11008065
4,4-diethoxy-2-phenylbutanenitrile
CID 13486179
ethylbenzene;oxalonitrile;sulfane
CID 174327250
1-phenylpropan-1-ol;hydrate
CID 156782934
1-[3-[(2R,5R)-5-phenylhept-3-yn-2-yl]phenyl]ethanone
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3-[(2-methoxy-2-methylpropyl)amino]-2-phenylpropanenitrile
CID 113450152
4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane
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Frequently Asked Questions

What is the IUPAC name of 6-phenylocta-2,4-diynenitrile?
The IUPAC name of 6-phenylocta-2,4-diynenitrile (CID 20795369) is 6-phenylocta-2,4-diynenitrile.
What is the SMILES notation for 6-phenylocta-2,4-diynenitrile?
The canonical SMILES for 6-phenylocta-2,4-diynenitrile is CCC(C#CC#CC#N)c1ccccc1.
What is the InChIKey of 6-phenylocta-2,4-diynenitrile?
The InChIKey is RRGBZCKRLHLCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N/c1-2-13(9-7-4-8-12-15)14-10-5-3-6-11-14/h3,5-6,10-11,13H,2H2,1H3.
What are the key properties of 6-phenylocta-2,4-diynenitrile?
6-phenylocta-2,4-diynenitrile has a molecular weight of 193.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylocta-2,4-diynenitrile is sourced from PubChem (CID 20795369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).