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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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).