2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid

C6H5Br2N3O5 — CID 175411952

IUPAC2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid
SMILESCC(C(=O)O)n1c(=O)n(Br)c(=O)n(Br)c1=O
InChIInChI=1S/C6H5Br2N3O5/c1-2(3(12)13)9-4(14)10(7)6(16)11(8)5(9)15/h2H,1H3,(H,12,13)
InChIKeyZBCXSUNFBPBGEK-UHFFFAOYSA-N
MW358.93 g/mol
LogP-0.87
Rot. Bonds2

About 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid

2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid (PubChem CID 175411952) has the molecular formula C6H5Br2N3O5 and a molecular weight of 358.93 g/mol. Its IUPAC name is 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid
PubChem CID175411952
Molecular FormulaC6H5Br2N3O5
Molecular Weight358.93 g/mol
Exact Mass356.86
IUPAC Name2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid
SMILESCC(C(=O)O)n1c(=O)n(Br)c(=O)n(Br)c1=O
InChIInChI=1S/C6H5Br2N3O5/c1-2(3(12)13)9-4(14)10(7)6(16)11(8)5(9)15/h2H,1H3,(H,12,13)
InChIKeyZBCXSUNFBPBGEK-UHFFFAOYSA-N
XLogP-0.87
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.93
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid?
The IUPAC name of 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid (CID 175411952) is 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid.
What is the SMILES notation for 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid?
The canonical SMILES for 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid is CC(C(=O)O)n1c(=O)n(Br)c(=O)n(Br)c1=O.
What is the InChIKey of 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid?
The InChIKey is ZBCXSUNFBPBGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2N3O5/c1-2(3(12)13)9-4(14)10(7)6(16)11(8)5(9)15/h2H,1H3,(H,12,13).
What are the key properties of 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid?
2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid has a molecular weight of 358.93 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid is sourced from PubChem (CID 175411952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).