2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid

C13H13BrN2O4 — CID 167870879

IUPAC2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid
SMILESCC1(C)CC(=O)NN(c2ccc(Br)c(C(=O)O)c2)C1=O
InChIInChI=1S/C13H13BrN2O4/c1-13(2)6-10(17)15-16(12(13)20)7-3-4-9(14)8(5-7)11(18)19/h3-5H,6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySDGIUOUCVLBDOX-UHFFFAOYSA-N
MW341.16 g/mol
LogP1.94
Rot. Bonds2

About 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid

2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid (PubChem CID 167870879) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid
PubChem CID167870879
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid
SMILESCC1(C)CC(=O)NN(c2ccc(Br)c(C(=O)O)c2)C1=O
InChIInChI=1S/C13H13BrN2O4/c1-13(2)6-10(17)15-16(12(13)20)7-3-4-9(14)8(5-7)11(18)19/h3-5H,6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySDGIUOUCVLBDOX-UHFFFAOYSA-N
XLogP1.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid?
The IUPAC name of 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid (CID 167870879) is 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid is CC1(C)CC(=O)NN(c2ccc(Br)c(C(=O)O)c2)C1=O.
What is the InChIKey of 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid?
The InChIKey is SDGIUOUCVLBDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-13(2)6-10(17)15-16(12(13)20)7-3-4-9(14)8(5-7)11(18)19/h3-5H,6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid?
2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid has a molecular weight of 341.16 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5,5-dimethyl-3,6-dioxodiazinan-1-yl)benzoic acid is sourced from PubChem (CID 167870879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).