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

C12H11N3O2 — CID 114486009

IUPAC4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(=O)NC1=O
InChIInChI=1S/C12H11N3O2/c1-8-4-9(5-13)2-3-10(8)6-15-7-11(16)14-12(15)17/h2-4H,6-7H2,1H3,(H,14,16,17)
InChIKeyOTKKLFZXAXDKKB-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.92
Rot. Bonds2

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

4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114486009) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114486009
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN1CC(=O)NC1=O
InChIInChI=1S/C12H11N3O2/c1-8-4-9(5-13)2-3-10(8)6-15-7-11(16)14-12(15)17/h2-4H,6-7H2,1H3,(H,14,16,17)
InChIKeyOTKKLFZXAXDKKB-UHFFFAOYSA-N
XLogP0.92
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.92
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-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
CID 114481242
3-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 114481420
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481321
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
CID 114482316
2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909168
3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 28822230
3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481439
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-ethyl-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 104716038

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile (CID 114486009) is 4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN1CC(=O)NC1=O.
What is the InChIKey of 4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is OTKKLFZXAXDKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8-4-9(5-13)2-3-10(8)6-15-7-11(16)14-12(15)17/h2-4H,6-7H2,1H3,(H,14,16,17).
What are the key properties of 4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile?
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 229.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114486009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).