2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile

C17H15N — CID 54095007

IUPAC2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
SMILESC=CC=CC(C=Cc1ccccc1)=C(C#N)C=C
InChIInChI=1S/C17H15N/c1-3-5-11-17(16(4-2)14-18)13-12-15-9-7-6-8-10-15/h3-13H,1-2H2
InChIKeyMWMYWZNHRAKITD-UHFFFAOYSA-N
MW233.31 g/mol
LogP4.45
Rot. Bonds5

About 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile

2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile (PubChem CID 54095007) has the molecular formula C17H15N and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
PubChem CID54095007
Molecular FormulaC17H15N
Molecular Weight233.31 g/mol
Exact Mass233.12
IUPAC Name2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
SMILESC=CC=CC(C=Cc1ccccc1)=C(C#N)C=C
InChIInChI=1S/C17H15N/c1-3-5-11-17(16(4-2)14-18)13-12-15-9-7-6-8-10-15/h3-13H,1-2H2
InChIKeyMWMYWZNHRAKITD-UHFFFAOYSA-N
XLogP4.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 54.45
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

2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87741831
(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile
CID 167178537
3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
CID 87994384
furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 87552533
(2Z,4E)-2-ethenyl-5-phenylpenta-2,4-dienenitrile
CID 12034343
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
[(1E,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]benzene
CID 143083537
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
2-ethenyl-3-phenylbut-2-enenitrile
CID 91598563
2-tert-butylhexa-1,3,5-trienylbenzene;2-methylprop-2-enenitrile
CID 88831557

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile?
The IUPAC name of 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile (CID 54095007) is 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile.
What is the SMILES notation for 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile?
The canonical SMILES for 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile is C=CC=CC(C=Cc1ccccc1)=C(C#N)C=C.
What is the InChIKey of 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile?
The InChIKey is MWMYWZNHRAKITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N/c1-3-5-11-17(16(4-2)14-18)13-12-15-9-7-6-8-10-15/h3-13H,1-2H2.
What are the key properties of 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile?
2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile has a molecular weight of 233.31 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-(2-phenylethenyl)hepta-2,4,6-trienenitrile is sourced from PubChem (CID 54095007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).