4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile

C18H15N3O2 — CID 99797273

IUPAC4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile
SMILESCc1cccc([C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)c1C
InChIInChI=1S/C18H15N3O2/c1-11-4-3-5-15(12(11)2)16-17(22)21(18(23)20-16)14-8-6-13(10-19)7-9-14/h3-9,16H,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyGDWQVOOJTGKHKX-INIZCTEOSA-N
MW305.34 g/mol
LogP2.97
Rot. Bonds2

About 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile

4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile (PubChem CID 99797273) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile
PubChem CID99797273
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile
SMILESCc1cccc([C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)c1C
InChIInChI=1S/C18H15N3O2/c1-11-4-3-5-15(12(11)2)16-17(22)21(18(23)20-16)14-8-6-13(10-19)7-9-14/h3-9,16H,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyGDWQVOOJTGKHKX-INIZCTEOSA-N
XLogP2.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.97
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-(2,5-dioxo-4-thiophen-2-ylimidazolidin-1-yl)benzonitrile
CID 115285684
4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile
CID 43558070
4-[3-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 3782385
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 25113145
5-(2-bromophenyl)-3-phenylimidazolidine-2,4-dione
CID 142772512
4-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzonitrile
CID 56695839
4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile
CID 66249201
5-(2,3-dimethylphenyl)imidazolidine-2,4-dione
CID 62871197
(2R)-2-(2,3-dimethylphenyl)azetidine
CID 130714481
methyl 3-(4-cyanophenyl)-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42935356
4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
CID 10617408
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 100811350

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile (CID 99797273) is 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile is Cc1cccc([C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)c1C.
What is the InChIKey of 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile?
The InChIKey is GDWQVOOJTGKHKX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-11-4-3-5-15(12(11)2)16-17(22)21(18(23)20-16)14-8-6-13(10-19)7-9-14/h3-9,16H,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile?
4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile has a molecular weight of 305.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(2,3-dimethylphenyl)-2,5-dioxoimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 99797273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).