methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate

C13H11BrN2O5 — CID 115945836

IUPACmethyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=O)C(c2cccc(Br)c2)C1=O
InChIInChI=1S/C13H11BrN2O5/c1-21-9(17)6-16-12(19)10(11(18)15-13(16)20)7-3-2-4-8(14)5-7/h2-5,10H,6H2,1H3,(H,15,18,20)
InChIKeyCMDSTSPKVLIPKA-UHFFFAOYSA-N
MW355.14 g/mol
LogP0.78
Rot. Bonds3

About methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate

methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate (PubChem CID 115945836) has the molecular formula C13H11BrN2O5 and a molecular weight of 355.14 g/mol. Its IUPAC name is methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
PubChem CID115945836
Molecular FormulaC13H11BrN2O5
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC Namemethyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
SMILESCOC(=O)CN1C(=O)NC(=O)C(c2cccc(Br)c2)C1=O
InChIInChI=1S/C13H11BrN2O5/c1-21-9(17)6-16-12(19)10(11(18)15-13(16)20)7-3-2-4-8(14)5-7/h2-5,10H,6H2,1H3,(H,15,18,20)
InChIKeyCMDSTSPKVLIPKA-UHFFFAOYSA-N
XLogP0.78
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 115945837
3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide
CID 115946835
5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione
CID 115948288
5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
CID 115948620
methyl 5-(3-bromophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 14937706
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70060979
methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate
CID 61355610
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295301
3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione
CID 112640033
dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4048248
methyl 2-[3-(2-oxo-1,3-dihydroindol-3-yl)phenyl]acetate
CID 91284213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
The IUPAC name of methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate (CID 115945836) is methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate is COC(=O)CN1C(=O)NC(=O)C(c2cccc(Br)c2)C1=O.
What is the InChIKey of methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
The InChIKey is CMDSTSPKVLIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5/c1-21-9(17)6-16-12(19)10(11(18)15-13(16)20)7-3-2-4-8(14)5-7/h2-5,10H,6H2,1H3,(H,15,18,20).
What are the key properties of methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate?
methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate has a molecular weight of 355.14 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate is sourced from PubChem (CID 115945836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).