3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione

C12H9BrN2O4 — CID 138695883

IUPAC3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)oc3c(Br)cccc32)C(=O)N1
InChIInChI=1S/C12H9BrN2O4/c13-6-2-1-3-7-10(6)19-12(18)15(7)8-4-5-9(16)14-11(8)17/h1-3,8H,4-5H2,(H,14,16,17)
InChIKeySKXUZUZFBLHEFM-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.33
Rot. Bonds1

About 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione

3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione (PubChem CID 138695883) has the molecular formula C12H9BrN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
PubChem CID138695883
Molecular FormulaC12H9BrN2O4
Molecular Weight325.12 g/mol
Exact Mass323.97
IUPAC Name3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
SMILESO=C1CCC(n2c(=O)oc3c(Br)cccc32)C(=O)N1
InChIInChI=1S/C12H9BrN2O4/c13-6-2-1-3-7-10(6)19-12(18)15(7)8-4-5-9(16)14-11(8)17/h1-3,8H,4-5H2,(H,14,16,17)
InChIKeySKXUZUZFBLHEFM-UHFFFAOYSA-N
XLogP1.33
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(7-hydroxy-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155177543
3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 171781790
1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
CID 168874674
3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 176558678
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
CID 170978800
3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 176736401
2-methylbutane;3-(2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 167594496
3-(6-amino-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 170777922
tert-butyl N-[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propyl]carbamate
CID 138694928
3-(4-bromo-3-methylindazol-1-yl)piperidine-2,6-dione
CID 164596403
3-(6-methylsulfanyl-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155484473
tert-butyl-[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethoxy]ethyl]carbamic acid
CID 138695486

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione?
The IUPAC name of 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione (CID 138695883) is 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione is O=C1CCC(n2c(=O)oc3c(Br)cccc32)C(=O)N1.
What is the InChIKey of 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione?
The InChIKey is SKXUZUZFBLHEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4/c13-6-2-1-3-7-10(6)19-12(18)15(7)8-4-5-9(16)14-11(8)17/h1-3,8H,4-5H2,(H,14,16,17).
What are the key properties of 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione?
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione has a molecular weight of 325.12 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 138695883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).