4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

C17H13N — CID 139326351

IUPAC4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
SMILESN#CC1Cc2ccc(/C=C/c3ccccc3)cc21
InChIInChI=1S/C17H13N/c18-12-16-11-15-9-8-14(10-17(15)16)7-6-13-4-2-1-3-5-13/h1-10,16H,11H2/b7-6+
InChIKeyHACPGVSNSVPBCK-VOTSOKGWSA-N
MW231.30 g/mol
LogP4.02
Rot. Bonds2

About 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile (PubChem CID 139326351) has the molecular formula C17H13N and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile.

Molecular Properties

Compound Name4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
PubChem CID139326351
Molecular FormulaC17H13N
Molecular Weight231.30 g/mol
Exact Mass231.10
IUPAC Name4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
SMILESN#CC1Cc2ccc(/C=C/c3ccccc3)cc21
InChIInChI=1S/C17H13N/c18-12-16-11-15-9-8-14(10-17(15)16)7-6-13-4-2-1-3-5-13/h1-10,16H,11H2/b7-6+
InChIKeyHACPGVSNSVPBCK-VOTSOKGWSA-N
XLogP4.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The IUPAC name of 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile (CID 139326351) is 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile.
What is the SMILES notation for 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The canonical SMILES for 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile is N#CC1Cc2ccc(/C=C/c3ccccc3)cc21.
What is the InChIKey of 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The InChIKey is HACPGVSNSVPBCK-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H13N/c18-12-16-11-15-9-8-14(10-17(15)16)7-6-13-4-2-1-3-5-13/h1-10,16H,11H2/b7-6+.
What are the key properties of 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-phenylethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile is sourced from PubChem (CID 139326351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).