(2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile

C16H6F5N3O — CID 58066425

IUPAC(2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\OC(C)(c2c(F)c(F)c(F)c(F)c2F)C(C)=C1C#N
InChIInChI=1S/C16H6F5N3O/c1-6-7(4-22)15(8(5-23)24-3)25-16(6,2)9-10(17)12(19)14(21)13(20)11(9)18/h1-2H3/b15-8-
InChIKeyPXQAPJAYUZHGDQ-NVNXTCNLSA-N
MW351.23 g/mol
LogP4.12
Rot. Bonds1

About (2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile

(2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile (PubChem CID 58066425) has the molecular formula C16H6F5N3O and a molecular weight of 351.23 g/mol. Its IUPAC name is (2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name(2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile
PubChem CID58066425
Molecular FormulaC16H6F5N3O
Molecular Weight351.23 g/mol
Exact Mass351.04
IUPAC Name(2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile
SMILES[C-]#[N+]/C(C#N)=C1\OC(C)(c2c(F)c(F)c(F)c(F)c2F)C(C)=C1C#N
InChIInChI=1S/C16H6F5N3O/c1-6-7(4-22)15(8(5-23)24-3)25-16(6,2)9-10(17)12(19)14(21)13(20)11(9)18/h1-2H3/b15-8-
InChIKeyPXQAPJAYUZHGDQ-NVNXTCNLSA-N
XLogP4.12
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.12
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
CID 11674067
2-[3-Cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 21337671
2-[3-Cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
CID 56646802
2-[3-Cyano-5-(4-fluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 53257381
(2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile
CID 58066446
(2Z)-2-[cyano(isocyano)methylidene]-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile
CID 58066467
2-[3-Isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 58915544
(2Z)-2-(1-cyanoethylidene)-4-methyl-5-phenyl-5-(trifluoromethyl)furan-3-carbonitrile
CID 59370988
(2E)-2-(1-cyanoethylidene)-4-methyl-5-phenyl-5-(trifluoromethyl)furan-3-carbonitrile
CID 68397190
(2Z)-2-(1-cyanoethylidene)-5-(2,4-difluorophenyl)-4,5-dimethylfuran-3-carbonitrile
CID 71142039
(2Z)-2-(1-cyanoethylidene)-5-(4-fluorophenyl)-4,5-dimethylfuran-3-carbonitrile
CID 71142052
2-[3-Cyano-5-(fluoromethyl)-4-methyl-5-phenylfuran-2-ylidene]propanedinitrile
CID 89060043

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile?
The IUPAC name of (2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile (CID 58066425) is (2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile.
What is the SMILES notation for (2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile?
The canonical SMILES for (2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile is [C-]#[N+]/C(C#N)=C1\OC(C)(c2c(F)c(F)c(F)c(F)c2F)C(C)=C1C#N.
What is the InChIKey of (2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile?
The InChIKey is PXQAPJAYUZHGDQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H6F5N3O/c1-6-7(4-22)15(8(5-23)24-3)25-16(6,2)9-10(17)12(19)14(21)13(20)11(9)18/h1-2H3/b15-8-.
What are the key properties of (2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile?
(2Z)-2-[cyano(isocyano)methylidene]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile has a molecular weight of 351.23 g/mol, XLogP of 4.12, 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]-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-3-carbonitrile is sourced from PubChem (CID 58066425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).