(2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile

C16H9F2N3O — CID 58066467

IUPAC(2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\OC(C)(c2ccc(F)cc2F)C(C)=C1C#N
InChIInChI=1S/C16H9F2N3O/c1-9-11(7-19)15(14(8-20)21-3)22-16(9,2)12-5-4-10(17)6-13(12)18/h4-6H,1-2H3/b15-14-
InChIKeyGKEZGDVCVCXCLG-PFONDFGASA-N
MW297.26 g/mol
LogP3.70
Rot. Bonds1

About (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile

(2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile (PubChem CID 58066467) has the molecular formula C16H9F2N3O and a molecular weight of 297.26 g/mol. Its IUPAC name is (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name(2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile
PubChem CID58066467
Molecular FormulaC16H9F2N3O
Molecular Weight297.26 g/mol
Exact Mass297.07
IUPAC Name(2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\OC(C)(c2ccc(F)cc2F)C(C)=C1C#N
InChIInChI=1S/C16H9F2N3O/c1-9-11(7-19)15(14(8-20)21-3)22-16(9,2)12-5-4-10(17)6-13(12)18/h4-6H,1-2H3/b15-14-
InChIKeyGKEZGDVCVCXCLG-PFONDFGASA-N
XLogP3.70
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile (CID 58066467) is (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile is [C-]#[N+]/C(C#N)=C1\OC(C)(c2ccc(F)cc2F)C(C)=C1C#N.
What is the InChIKey of (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is GKEZGDVCVCXCLG-PFONDFGASA-N. The full InChI is InChI=1S/C16H9F2N3O/c1-9-11(7-19)15(14(8-20)21-3)22-16(9,2)12-5-4-10(17)6-13(12)18/h4-6H,1-2H3/b15-14-.
What are the key properties of (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile?
(2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 297.26 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 58066467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).