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

C15H15BrN2O4 — CID 1368548

IUPAC1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2Br)C1=O
InChIInChI=1S/C15H15BrN2O4/c1-3-15(4-2)12(20)17-14(22)18(13(15)21)11(19)9-7-5-6-8-10(9)16/h5-8H,3-4H2,1-2H3,(H,17,20,22)
InChIKeyYZDAGKABMAGGFU-UHFFFAOYSA-N
MW367.20 g/mol
LogP2.47
Rot. Bonds3

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

1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 1368548) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is 1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID1368548
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Name1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2Br)C1=O
InChIInChI=1S/C15H15BrN2O4/c1-3-15(4-2)12(20)17-14(22)18(13(15)21)11(19)9-7-5-6-8-10(9)16/h5-8H,3-4H2,1-2H3,(H,17,20,22)
InChIKeyYZDAGKABMAGGFU-UHFFFAOYSA-N
XLogP2.47
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-ethyl-1-(2-iodobenzoyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 41066693
[14,22-bis(2-bromobenzoyl)-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-8-yl]-(2-bromophenyl)methanone
CID 166768838
(2-bromophenyl)-(3,3-dimethylazetidin-1-yl)methanone
CID 130958890
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
1-(2-bromo-3-chlorophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 103482058
1-[(3-bromothiophen-2-yl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115948841
1-[(2-chlorophenyl)methyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 115946288
4-(2-bromobenzoyl)-3-(2-methylphenyl)piperazin-2-one
CID 110657163
4-(2-bromobenzoyl)-3-phenylpiperazin-2-one
CID 110419857
4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075364
4-(2-bromobenzoyl)-3-(4-methylphenyl)piperazin-2-one
CID 110420010
4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360416

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 1368548) is 1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2Br)C1=O.
What is the InChIKey of 1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YZDAGKABMAGGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4/c1-3-15(4-2)12(20)17-14(22)18(13(15)21)11(19)9-7-5-6-8-10(9)16/h5-8H,3-4H2,1-2H3,(H,17,20,22).
What are the key properties of 1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione?
1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 367.20 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobenzoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1368548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).