1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione

C14H14BrClN2O3 — CID 103482058

IUPAC1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(c2cccc(Cl)c2Br)C1=O
InChIInChI=1S/C14H14BrClN2O3/c1-3-14(4-2)11(19)17-13(21)18(12(14)20)9-7-5-6-8(16)10(9)15/h5-7H,3-4H2,1-2H3,(H,17,19,21)
InChIKeyBODWPBBPSDYLMC-UHFFFAOYSA-N
MW373.63 g/mol
LogP3.49
Rot. Bonds3

About 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione

1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 103482058) has the molecular formula C14H14BrClN2O3 and a molecular weight of 373.63 g/mol. Its IUPAC name is 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID103482058
Molecular FormulaC14H14BrClN2O3
Molecular Weight373.63 g/mol
Exact Mass371.99
IUPAC Name1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(c2cccc(Cl)c2Br)C1=O
InChIInChI=1S/C14H14BrClN2O3/c1-3-14(4-2)11(19)17-13(21)18(12(14)20)9-7-5-6-8(16)10(9)15/h5-7H,3-4H2,1-2H3,(H,17,19,21)
InChIKeyBODWPBBPSDYLMC-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.63
LogP ≤ 53.49
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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Related Compounds

1-(2-bromo-3-chlorophenyl)imidazolidine-2,4,5-trione
CID 103481044
2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 115945781
1-(2-bromo-4-fluorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946553
1-(2,3-dichlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 112599049
1-[(2-chlorophenyl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946288
5,5-diethyl-1-(4-iodophenyl)-1,3-diazinane-2,4,6-trione
CID 115946633
1-(2-bromo-3-chlorophenyl)-3-methylpyrrole-2,5-dione
CID 103480245
1-(3,5-dimethylphenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115945944
9-(2,3-dichlorophenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115946527
1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 1368548
3-butyl-7-chloro-3-ethyl-1H-indol-2-one
CID 106702217
5,5-diethyl-1-(1-ethylpyrazol-4-yl)-1,3-diazinane-2,4,6-trione
CID 115946872

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 103482058) is 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)N(c2cccc(Cl)c2Br)C1=O.
What is the InChIKey of 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BODWPBBPSDYLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O3/c1-3-14(4-2)11(19)17-13(21)18(12(14)20)9-7-5-6-8(16)10(9)15/h5-7H,3-4H2,1-2H3,(H,17,19,21).
What are the key properties of 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 373.63 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 103482058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).