4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile

C20H12N2 — CID 164887684

IUPAC4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile
SMILESC=C1C(=C)C(c2ccc(C#N)cc2)=C1c1ccc(C#N)cc1
InChIInChI=1S/C20H12N2/c1-13-14(2)20(18-9-5-16(12-22)6-10-18)19(13)17-7-3-15(11-21)4-8-17/h3-10H,1-2H2
InChIKeyGMIWYBXXTKINKL-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.47
Rot. Bonds2

About 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile

4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile (PubChem CID 164887684) has the molecular formula C20H12N2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile
PubChem CID164887684
Molecular FormulaC20H12N2
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile
SMILESC=C1C(=C)C(c2ccc(C#N)cc2)=C1c1ccc(C#N)cc1
InChIInChI=1S/C20H12N2/c1-13-14(2)20(18-9-5-16(12-22)6-10-18)19(13)17-7-3-15(11-21)4-8-17/h3-10H,1-2H2
InChIKeyGMIWYBXXTKINKL-UHFFFAOYSA-N
XLogP4.47
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile?
The IUPAC name of 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile (CID 164887684) is 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile is C=C1C(=C)C(c2ccc(C#N)cc2)=C1c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile?
The InChIKey is GMIWYBXXTKINKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2/c1-13-14(2)20(18-9-5-16(12-22)6-10-18)19(13)17-7-3-15(11-21)4-8-17/h3-10H,1-2H2.
What are the key properties of 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile?
4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-3,4-dimethylidenecyclobuten-1-yl]benzonitrile is sourced from PubChem (CID 164887684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).