5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile

C17H16N4O2 — CID 155806143

IUPAC5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1cccc(N2C(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C17H16N4O2/c1-17(2)15(22)21(16(23)19-17)12-6-4-5-11(9-12)14-8-7-13(10-18)20(14)3/h4-9H,1-3H3,(H,19,23)
InChIKeyOIEIHMRSYRWDPJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.40
Rot. Bonds2

About 5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile

5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 155806143) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
PubChem CID155806143
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1cccc(N2C(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C17H16N4O2/c1-17(2)15(22)21(16(23)19-17)12-6-4-5-11(9-12)14-8-7-13(10-18)20(14)3/h4-9H,1-3H3,(H,19,23)
InChIKeyOIEIHMRSYRWDPJ-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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Related Compounds

5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155812405
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-fluorobenzonitrile
CID 162676558
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile
CID 69114652
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
CID 113308344
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-(trifluoromethyl)benzene-1,2-dicarbonitrile
CID 15838444
3-(3-hydroxy-4-methylphenyl)-5,5-dimethylimidazolidine-2,4-dione
CID 143951007
5-[4-(2-fluoroethyl)-4-methyl-2-oxo-1H-3,1-benzoxazin-6-yl]-1-methylpyrrole-2-carbonitrile
CID 46204832
5-(1,5-dimethyl-2-oxo-5-phenyl-4,1-benzoxazepin-7-yl)-1-methylpyrrole-2-carbonitrile
CID 11383145
4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile
CID 53241215
5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 90718539
5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile
CID 45375985

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile (CID 155806143) is 5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1cccc(N2C(=O)NC(C)(C)C2=O)c1.
What is the InChIKey of 5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is OIEIHMRSYRWDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-17(2)15(22)21(16(23)19-17)12-6-4-5-11(9-12)14-8-7-13(10-18)20(14)3/h4-9H,1-3H3,(H,19,23).
What are the key properties of 5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile?
5-[3-(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-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 155806143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).