2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile|2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile|2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylf...

General Information

Structure

Molecular Formula

C₁₄H₁₄N₂O₂

Molecular Mass

242.27316

Exact Mass

242.1055277

Charge

InChI

InChI=1S/C14H14N2O2/c1-8-5-12(7-17)10(3)16(8)14-13(6-15)9(2)11(4)18-14/h5,7H,1-4H3

InChIKey

FPCJBOFNZMKRGK-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc(n(c1C)c1oc(c(c1C#N)C)C)C

Isomeric Smiles

c1(n2c(cc(c2C)C=O)C)c(c(c(o1)C)C)C#N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.6899

LogD (pH = 7.4)

1.6899

Log P

1.6899

Molar Refractivity

80.373

Polarizability

25.30938

Polar Surface Area

58.93

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile

IUPAC Traditional name

2-(3-formyl-2,5-dimethylpyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile

Synonyms

2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylfuran-3-carbonitrile

Names and Identifiers

Registration numbers

PubChem SID

162216981

PubChem CID

4770386

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122628