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

C11H8IN3O — CID 163993090

IUPAC2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1CI
InChIInChI=1S/C11H8IN3O/c1-11(2)9(3-12)8(6-15)10(16-11)7(4-13)5-14/h3H2,1-2H3
InChIKeyUCJALIUFPHYPLF-UHFFFAOYSA-N
MW325.11 g/mol
LogP2.35
Rot. Bonds1

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

2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 163993090) has the molecular formula C11H8IN3O and a molecular weight of 325.11 g/mol. Its IUPAC name is 2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID163993090
Molecular FormulaC11H8IN3O
Molecular Weight325.11 g/mol
Exact Mass324.97
IUPAC Name2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1CI
InChIInChI=1S/C11H8IN3O/c1-11(2)9(3-12)8(6-15)10(16-11)7(4-13)5-14/h3H2,1-2H3
InChIKeyUCJALIUFPHYPLF-UHFFFAOYSA-N
XLogP2.35
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 163993090) is 2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1CI.
What is the InChIKey of 2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is UCJALIUFPHYPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8IN3O/c1-11(2)9(3-12)8(6-15)10(16-11)7(4-13)5-14/h3H2,1-2H3.
What are the key properties of 2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 325.11 g/mol, XLogP of 2.35, 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-(iodomethyl)-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 163993090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).