5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione

C12H9BrN2O5 — CID 100818199

IUPAC5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(O)(CC(=O)c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C12H9BrN2O5/c13-7-3-1-6(2-4-7)8(16)5-12(20)9(17)14-11(19)15-10(12)18/h1-4,20H,5H2,(H2,14,15,17,18,19)
InChIKeyUQVHMYCNXGZRPS-UHFFFAOYSA-N
MW341.12 g/mol
LogP0.12
Rot. Bonds3

About 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione

5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione (PubChem CID 100818199) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione
PubChem CID100818199
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Name5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(O)(CC(=O)c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C12H9BrN2O5/c13-7-3-1-6(2-4-7)8(16)5-12(20)9(17)14-11(19)15-10(12)18/h1-4,20H,5H2,(H2,14,15,17,18,19)
InChIKeyUQVHMYCNXGZRPS-UHFFFAOYSA-N
XLogP0.12
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-7-ethyl-3-hydroxy-1H-indol-2-one
CID 1287153
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 785764
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 6977392
5-bromo-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]-1H-indol-2-one
CID 3782803
5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 2898684
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330473
5-hydroxy-5-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-1,3-diazinane-2,4,6-trione
CID 102552593
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1-methylindol-2-one
CID 1259023
(3S)-4-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 7330831
5-bromo-1-ethyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077572

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione (CID 100818199) is 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(O)(CC(=O)c2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione?
The InChIKey is UQVHMYCNXGZRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O5/c13-7-3-1-6(2-4-7)8(16)5-12(20)9(17)14-11(19)15-10(12)18/h1-4,20H,5H2,(H2,14,15,17,18,19).
What are the key properties of 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione?
5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione has a molecular weight of 341.12 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)-2-oxoethyl]-5-hydroxy-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 100818199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).