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

C13H12ClN3O4 — CID 23335330

IUPAC5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)N(C)C(=O)C(C(N)=O)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H12ClN3O4/c1-16-10(19)13(9(15)18,11(20)17(2)12(16)21)7-3-5-8(14)6-4-7/h3-6H,1-2H3,(H2,15,18)
InChIKeyDBRUAMAAQFNADQ-UHFFFAOYSA-N
MW309.71 g/mol
LogP0.11
Rot. Bonds2

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

5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (PubChem CID 23335330) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
PubChem CID23335330
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)N(C)C(=O)C(C(N)=O)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C13H12ClN3O4/c1-16-10(19)13(9(15)18,11(20)17(2)12(16)21)7-3-5-8(14)6-4-7/h3-6H,1-2H3,(H2,15,18)
InChIKeyDBRUAMAAQFNADQ-UHFFFAOYSA-N
XLogP0.11
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (CID 23335330) is 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is CN1C(=O)N(C)C(=O)C(C(N)=O)(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The InChIKey is DBRUAMAAQFNADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-16-10(19)13(9(15)18,11(20)17(2)12(16)21)7-3-5-8(14)6-4-7/h3-6H,1-2H3,(H2,15,18).
What are the key properties of 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 23335330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).