(2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile

C16H12F2N2O — CID 58066446

IUPAC(2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile
SMILES[C-]#[N+]/C(C)=C1\OC(C)(c2ccc(F)cc2F)C(C)=C1C#N
InChIInChI=1S/C16H12F2N2O/c1-9-12(8-19)15(10(2)20-4)21-16(9,3)13-6-5-11(17)7-14(13)18/h5-7H,1-3H3/b15-10-
InChIKeyWZOXRQILHSUFPT-GDNBJRDFSA-N
MW286.28 g/mol
LogP4.20
Rot. Bonds1

About (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile

(2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile (PubChem CID 58066446) has the molecular formula C16H12F2N2O and a molecular weight of 286.28 g/mol. Its IUPAC name is (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name(2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile
PubChem CID58066446
Molecular FormulaC16H12F2N2O
Molecular Weight286.28 g/mol
Exact Mass286.09
IUPAC Name(2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile
SMILES[C-]#[N+]/C(C)=C1\OC(C)(c2ccc(F)cc2F)C(C)=C1C#N
InChIInChI=1S/C16H12F2N2O/c1-9-12(8-19)15(10(2)20-4)21-16(9,3)13-6-5-11(17)7-14(13)18/h5-7H,1-3H3/b15-10-
InChIKeyWZOXRQILHSUFPT-GDNBJRDFSA-N
XLogP4.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile (CID 58066446) is (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile is [C-]#[N+]/C(C)=C1\OC(C)(c2ccc(F)cc2F)C(C)=C1C#N.
What is the InChIKey of (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is WZOXRQILHSUFPT-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H12F2N2O/c1-9-12(8-19)15(10(2)20-4)21-16(9,3)13-6-5-11(17)7-14(13)18/h5-7H,1-3H3/b15-10-.
What are the key properties of (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile?
(2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 286.28 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-(2,4-difluorophenyl)-2-(1-isocyanoethylidene)-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 58066446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).