2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile

C17H13N3O — CID 158444918

IUPAC2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(C)cc1
InChIInChI=1S/C17H13N3O/c1-11-4-6-14(7-5-11)17(3)12(2)15(10-20)16(21-17)13(8-18)9-19/h4-7H,1-3H3
InChIKeyNQJYYWLLQAIXAQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.38
Rot. Bonds1

About 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile (PubChem CID 158444918) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile
PubChem CID158444918
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(C)cc1
InChIInChI=1S/C17H13N3O/c1-11-4-6-14(7-5-11)17(3)12(2)15(10-20)16(21-17)13(8-18)9-19/h4-7H,1-3H3
InChIKeyNQJYYWLLQAIXAQ-UHFFFAOYSA-N
XLogP3.38
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile (CID 158444918) is 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(C)cc1.
What is the InChIKey of 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile?
The InChIKey is NQJYYWLLQAIXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-11-4-6-14(7-5-11)17(3)12(2)15(10-20)16(21-17)13(8-18)9-19/h4-7H,1-3H3.
What are the key properties of 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile has a molecular weight of 275.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4,5-dimethyl-5-(4-methylphenyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 158444918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).