2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile

C18H11N3O — CID 86638786

IUPAC2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESC#Cc1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1
InChIInChI=1S/C18H11N3O/c1-4-12-5-7-13(8-6-12)16-15(11-21)17(14(9-19)10-20)22-18(16,2)3/h1,5-8H,2-3H3
InChIKeyWMQVERGDEMQNAZ-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.06
Rot. Bonds1

About 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 86638786) has the molecular formula C18H11N3O and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID86638786
Molecular FormulaC18H11N3O
Molecular Weight285.31 g/mol
Exact Mass285.09
IUPAC Name2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESC#Cc1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1
InChIInChI=1S/C18H11N3O/c1-4-12-5-7-13(8-6-12)16-15(11-21)17(14(9-19)10-20)22-18(16,2)3/h1,5-8H,2-3H3
InChIKeyWMQVERGDEMQNAZ-UHFFFAOYSA-N
XLogP3.06
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 86638786) is 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile is C#Cc1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)cc1.
What is the InChIKey of 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is WMQVERGDEMQNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O/c1-4-12-5-7-13(8-6-12)16-15(11-21)17(14(9-19)10-20)22-18(16,2)3/h1,5-8H,2-3H3.
What are the key properties of 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 285.31 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(4-ethynylphenyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 86638786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).