4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile

C14H15N3O2 — CID 114481321

IUPAC4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C14H15N3O2/c1-9-6-10(7-15)4-5-11(9)8-17-12(18)14(2,3)16-13(17)19/h4-6H,8H2,1-3H3,(H,16,19)
InChIKeyRUCZIYZEALPEEU-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.70
Rot. Bonds2

About 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile

4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114481321) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114481321
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C14H15N3O2/c1-9-6-10(7-15)4-5-11(9)8-17-12(18)14(2,3)16-13(17)19/h4-6H,8H2,1-3H3,(H,16,19)
InChIKeyRUCZIYZEALPEEU-UHFFFAOYSA-N
XLogP1.70
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
CID 114481242
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409
3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile
CID 94813765
3-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 66067299
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile (CID 114481321) is 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1C(=O)NC(C)(C)C1=O.
What is the InChIKey of 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is RUCZIYZEALPEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-6-10(7-15)4-5-11(9)8-17-12(18)14(2,3)16-13(17)19/h4-6H,8H2,1-3H3,(H,16,19).
What are the key properties of 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile?
4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).