(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile

C13H11N — CID 167178537

IUPAC(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile
SMILESC=C/C=C(C#N)\C=C\c1ccccc1
InChIInChI=1S/C13H11N/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h2-10H,1H2/b10-9+,13-6+
InChIKeyYLZQLVNUYLGIFJ-SLJQOXHMSA-N
MW181.24 g/mol
LogP3.34
Rot. Bonds3

About (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile

(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile (PubChem CID 167178537) has the molecular formula C13H11N and a molecular weight of 181.24 g/mol. Its IUPAC name is (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile
PubChem CID167178537
Molecular FormulaC13H11N
Molecular Weight181.24 g/mol
Exact Mass181.09
IUPAC Name(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile
SMILESC=C/C=C(C#N)\C=C\c1ccccc1
InChIInChI=1S/C13H11N/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h2-10H,1H2/b10-9+,13-6+
InChIKeyYLZQLVNUYLGIFJ-SLJQOXHMSA-N
XLogP3.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(2Z,4E)-2-ethenyl-5-phenylpenta-2,4-dienenitrile
CID 12034343
[(1E,3Z)-3-methylhexa-1,3,5-trienyl]benzene
CID 165151781
2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 54095007
2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile
CID 102042134
[(1Z,3E,4Z)-3-prop-2-enylidenehepta-1,4-dienyl]benzene
CID 155701401
[(1E,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]benzene
CID 143083537
3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
CID 87994384
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
CID 575621
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene
CID 158154064
2-aminoprop-2-enenitrile;buta-1,3-diene;styrene
CID 175257886

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile?
The IUPAC name of (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile (CID 167178537) is (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile is C=C/C=C(C#N)\C=C\c1ccccc1.
What is the InChIKey of (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile?
The InChIKey is YLZQLVNUYLGIFJ-SLJQOXHMSA-N. The full InChI is InChI=1S/C13H11N/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h2-10H,1H2/b10-9+,13-6+.
What are the key properties of (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile?
(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile has a molecular weight of 181.24 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile is sourced from PubChem (CID 167178537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).