5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile

C21H18N2 — CID 158613192

IUPAC5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile
SMILESCC=Cc1ccccc1C#N.N#CC=CC=Cc1ccccc1
InChIInChI=1S/C11H9N.C10H9N/c12-10-6-2-5-9-11-7-3-1-4-8-11;1-2-5-9-6-3-4-7-10(9)8-11/h1-9H;2-7H,1H3
InChIKeyHXBWDEVGFGPPLW-UHFFFAOYSA-N
MW298.39 g/mol
LogP5.37
Rot. Bonds3

About 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile

5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile (PubChem CID 158613192) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile.

Molecular Properties

Compound Name5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile
PubChem CID158613192
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC Name5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile
SMILESCC=Cc1ccccc1C#N.N#CC=CC=Cc1ccccc1
InChIInChI=1S/C11H9N.C10H9N/c12-10-6-2-5-9-11-7-3-1-4-8-11;1-2-5-9-6-3-4-7-10(9)8-11/h1-9H;2-7H,1H3
InChIKeyHXBWDEVGFGPPLW-UHFFFAOYSA-N
XLogP5.37
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-2-ene;5-phenylpenta-2,4-dienenitrile
CID 158887815
(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
2-[(E)-2-cyanoethenyl]benzonitrile
CID 12698510
2-[(E)-3-oxoprop-1-enyl]benzonitrile
CID 19823346
buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 159572196
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
2-[2-(dimethylamino)ethenyl]benzonitrile
CID 54125819
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
CID 157355117
CID 157355117
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
2-(2-methylsulfonylethenyl)benzonitrile
CID 71427434

Frequently Asked Questions

What is the IUPAC name of 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile?
The IUPAC name of 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile (CID 158613192) is 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile.
What is the SMILES notation for 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile?
The canonical SMILES for 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile is CC=Cc1ccccc1C#N.N#CC=CC=Cc1ccccc1.
What is the InChIKey of 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile?
The InChIKey is HXBWDEVGFGPPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N.C10H9N/c12-10-6-2-5-9-11-7-3-1-4-8-11;1-2-5-9-6-3-4-7-10(9)8-11/h1-9H;2-7H,1H3.
What are the key properties of 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile?
5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile has a molecular weight of 298.39 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile is sourced from PubChem (CID 158613192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).