5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile

C17H16N4O2 — CID 155812405

IUPAC5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(N2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C17H16N4O2/c1-17(2)15(22)21(16(23)19-17)12-6-4-11(5-7-12)14-9-8-13(10-18)20(14)3/h4-9H,1-3H3,(H,19,23)
InChIKeyHQFWWLMNPSSUFE-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.40
Rot. Bonds2

About 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile

5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 155812405) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
PubChem CID155812405
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1ccc(N2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C17H16N4O2/c1-17(2)15(22)21(16(23)19-17)12-6-4-11(5-7-12)14-9-8-13(10-18)20(14)3/h4-9H,1-3H3,(H,19,23)
InChIKeyHQFWWLMNPSSUFE-UHFFFAOYSA-N
XLogP2.40
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile (CID 155812405) is 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1ccc(N2C(=O)NC(C)(C)C2=O)cc1.
What is the InChIKey of 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is HQFWWLMNPSSUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-17(2)15(22)21(16(23)19-17)12-6-4-11(5-7-12)14-9-8-13(10-18)20(14)3/h4-9H,1-3H3,(H,19,23).
What are the key properties of 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile?
5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 155812405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).