2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile

C13H12ClN3O2 — CID 118179027

IUPAC2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile
SMILESCc1c(N2C(=O)NC(C)(C)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C13H12ClN3O2/c1-7-9(5-4-8(6-15)10(7)14)17-11(18)13(2,3)16-12(17)19/h4-5H,1-3H3,(H,16,19)
InChIKeyPWGYPPMJPHFWLV-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.35
Rot. Bonds1

About 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile

2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile (PubChem CID 118179027) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile
PubChem CID118179027
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile
SMILESCc1c(N2C(=O)NC(C)(C)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C13H12ClN3O2/c1-7-9(5-4-8(6-15)10(7)14)17-11(18)13(2,3)16-12(17)19/h4-5H,1-3H3,(H,16,19)
InChIKeyPWGYPPMJPHFWLV-UHFFFAOYSA-N
XLogP2.35
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloro-4-(4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 50915198
N-(3-chloro-4-cyanophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 4660966
N-(3-chloro-2-methylphenyl)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 9503157
N-(3-chloro-4-cyanophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)acetamide
CID 9362505
2-Chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)benzonitrile
CID 66751481
N-[[(4S)-1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 58932649
2-Chloro-4-(9-fluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
CID 71736330
2-Chloro-4-(8-fluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
CID 71736495
2-Chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
CID 71736497
2-Chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 71736806
2-Chloro-4-[1-(3-fluoropropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
CID 71736970
N-[[1-(3-chloro-4-cyano-2-methylphenyl)-3-methyl-2,5-dioxoimidazolidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 72467021

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile (CID 118179027) is 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile is Cc1c(N2C(=O)NC(C)(C)C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile?
The InChIKey is PWGYPPMJPHFWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-7-9(5-4-8(6-15)10(7)14)17-11(18)13(2,3)16-12(17)19/h4-5H,1-3H3,(H,16,19).
What are the key properties of 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile?
2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile has a molecular weight of 277.71 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 118179027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).