1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

C12H11ClN2O3 — CID 112598230

IUPAC1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H11ClN2O3/c1-12(2)9(16)14-11(18)15(10(12)17)8-5-3-4-7(13)6-8/h3-6H,1-2H3,(H,14,16,18)
InChIKeyKJKUNZCOOFBKAI-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.95
Rot. Bonds1

About 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione

1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 112598230) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID112598230
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H11ClN2O3/c1-12(2)9(16)14-11(18)15(10(12)17)8-5-3-4-7(13)6-8/h3-6H,1-2H3,(H,14,16,18)
InChIKeyKJKUNZCOOFBKAI-UHFFFAOYSA-N
XLogP1.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione
CID 112598849
8-(3-chlorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 112598235
9-(3-chlorophenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115945669
1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112600474
1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115946399
1-(2,3-dichlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112599049
4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione
CID 15179076
1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107531960
1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107802173
1-(2,5-difluorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598953
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126100759
4-chloro-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 115948815

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 112598230) is 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is CC1(C)C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is KJKUNZCOOFBKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-12(2)9(16)14-11(18)15(10(12)17)8-5-3-4-7(13)6-8/h3-6H,1-2H3,(H,14,16,18).
What are the key properties of 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 266.68 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).