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

C15H16ClN3O4 — CID 23335331

IUPAC5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCCN1C(=O)N(CC)C(=O)C(C(N)=O)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H16ClN3O4/c1-3-18-12(21)15(11(17)20,9-5-7-10(16)8-6-9)13(22)19(4-2)14(18)23/h5-8H,3-4H2,1-2H3,(H2,17,20)
InChIKeyXULSQXKLXYSALR-UHFFFAOYSA-N
MW337.76 g/mol
LogP0.89
Rot. Bonds4

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

5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (PubChem CID 23335331) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
PubChem CID23335331
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCCN1C(=O)N(CC)C(=O)C(C(N)=O)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H16ClN3O4/c1-3-18-12(21)15(11(17)20,9-5-7-10(16)8-6-9)13(22)19(4-2)14(18)23/h5-8H,3-4H2,1-2H3,(H2,17,20)
InChIKeyXULSQXKLXYSALR-UHFFFAOYSA-N
XLogP0.89
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 50.89
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (CID 23335331) is 5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is CCN1C(=O)N(CC)C(=O)C(C(N)=O)(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The InChIKey is XULSQXKLXYSALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-3-18-12(21)15(11(17)20,9-5-7-10(16)8-6-9)13(22)19(4-2)14(18)23/h5-8H,3-4H2,1-2H3,(H2,17,20).
What are the key properties of 5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
5-(4-chlorophenyl)-1,3-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide has a molecular weight of 337.76 g/mol, XLogP of 0.89, 4 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-diethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 23335331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).