1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione

C13H11Cl2FN2O3 — CID 115949005

IUPAC1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2c(Cl)cc(F)cc2Cl)C1=O
InChIInChI=1S/C13H11Cl2FN2O3/c1-2-3-7-11(19)17-13(21)18(12(7)20)10-8(14)4-6(16)5-9(10)15/h4-5,7H,2-3H2,1H3,(H,17,19,21)
InChIKeyJWMOHXSXYFYVGW-UHFFFAOYSA-N
MW333.15 g/mol
LogP3.13
Rot. Bonds3

About 1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione

1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 115949005) has the molecular formula C13H11Cl2FN2O3 and a molecular weight of 333.15 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID115949005
Molecular FormulaC13H11Cl2FN2O3
Molecular Weight333.15 g/mol
Exact Mass332.01
IUPAC Name1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(c2c(Cl)cc(F)cc2Cl)C1=O
InChIInChI=1S/C13H11Cl2FN2O3/c1-2-3-7-11(19)17-13(21)18(12(7)20)10-8(14)4-6(16)5-9(10)15/h4-5,7H,2-3H2,1H3,(H,17,19,21)
InChIKeyJWMOHXSXYFYVGW-UHFFFAOYSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 53.13
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-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione (CID 115949005) is 1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(c2c(Cl)cc(F)cc2Cl)C1=O.
What is the InChIKey of 1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JWMOHXSXYFYVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O3/c1-2-3-7-11(19)17-13(21)18(12(7)20)10-8(14)4-6(16)5-9(10)15/h4-5,7H,2-3H2,1H3,(H,17,19,21).
What are the key properties of 1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione?
1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 333.15 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115949005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).