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

C13H13ClN2O4 — CID 115946399

IUPAC1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(C)(C)C2=O)cc1Cl
InChIInChI=1S/C13H13ClN2O4/c1-13(2)10(17)15-12(19)16(11(13)18)7-4-5-9(20-3)8(14)6-7/h4-6H,1-3H3,(H,15,17,19)
InChIKeyWJUKGWBOZOLSHT-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.96
Rot. Bonds2

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

1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 115946399) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID115946399
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(C)(C)C2=O)cc1Cl
InChIInChI=1S/C13H13ClN2O4/c1-13(2)10(17)15-12(19)16(11(13)18)7-4-5-9(20-3)8(14)6-7/h4-6H,1-3H3,(H,15,17,19)
InChIKeyWJUKGWBOZOLSHT-UHFFFAOYSA-N
XLogP1.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112598230
1-(3-chloro-4-methoxyphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946400
1-(3-chloro-4-methoxyphenyl)imidazolidine-2,4-dione
CID 112724158
1-(4-fluoro-3-methylphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112600474
1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one
CID 91740108
3-chloro-7-(3-chloro-4-methoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
CID 5102912
1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6808690
1-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6795853
5,5-dimethyl-1-(6-methyl-3-pyridinyl)-1,3-diazinane-2,4,6-trione
CID 112601337
1-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3256358
1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 62404842
methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
CID 15993207

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 115946399) is 1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(C)(C)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WJUKGWBOZOLSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-13(2)10(17)15-12(19)16(11(13)18)7-4-5-9(20-3)8(14)6-7/h4-6H,1-3H3,(H,15,17,19).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 296.71 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115946399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).