1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione

C12H11ClN2O3 — CID 6472394

IUPAC1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C12H11ClN2O3/c13-9-3-1-8(2-4-9)5-6-15-11(17)7-10(16)14-12(15)18/h1-4H,5-7H2,(H,14,16,18)
InChIKeyOVQWPUYJPIEOAK-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.35
Rot. Bonds3

About 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione

1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 6472394) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID6472394
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C12H11ClN2O3/c13-9-3-1-8(2-4-9)5-6-15-11(17)7-10(16)14-12(15)18/h1-4H,5-7H2,(H,14,16,18)
InChIKeyOVQWPUYJPIEOAK-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 6472394) is 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(CCc2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OVQWPUYJPIEOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-9-3-1-8(2-4-9)5-6-15-11(17)7-10(16)14-12(15)18/h1-4H,5-7H2,(H,14,16,18).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 266.68 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6472394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).