4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

C17H14N4O2 — CID 6383852

IUPAC4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C17H14N4O2/c1-10-7-13(8-15-16(22)20-17(23)19-15)11(2)21(10)14-5-3-12(9-18)4-6-14/h3-8H,1-2H3,(H2,19,20,22,23)/b15-8+
InChIKeyIYQNLRGHTMLACP-OVCLIPMQSA-N
MW306.33 g/mol
LogP2.15
Rot. Bonds2

About 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (PubChem CID 6383852) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
PubChem CID6383852
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C17H14N4O2/c1-10-7-13(8-15-16(22)20-17(23)19-15)11(2)21(10)14-5-3-12(9-18)4-6-14/h3-8H,1-2H3,(H2,19,20,22,23)/b15-8+
InChIKeyIYQNLRGHTMLACP-OVCLIPMQSA-N
XLogP2.15
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (CID 6383852) is 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The InChIKey is IYQNLRGHTMLACP-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-10-7-13(8-15-16(22)20-17(23)19-15)11(2)21(10)14-5-3-12(9-18)4-6-14/h3-8H,1-2H3,(H2,19,20,22,23)/b15-8+.
What are the key properties of 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile has a molecular weight of 306.33 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 6383852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).