5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione

C11H6BrN3O3 — CID 28782785

IUPAC5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21
InChIInChI=1S/C11H6BrN3O3/c12-6-1-2-8-7(3-6)10(16)11(17)15(8)4-9-13-5-18-14-9/h1-3,5H,4H2
InChIKeyJVRRUXPWYUPVTN-UHFFFAOYSA-N
MW308.09 g/mol
LogP1.56
Rot. Bonds2

About 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione

5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione (PubChem CID 28782785) has the molecular formula C11H6BrN3O3 and a molecular weight of 308.09 g/mol. Its IUPAC name is 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione
PubChem CID28782785
Molecular FormulaC11H6BrN3O3
Molecular Weight308.09 g/mol
Exact Mass306.96
IUPAC Name5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21
InChIInChI=1S/C11H6BrN3O3/c12-6-1-2-8-7(3-6)10(16)11(17)15(8)4-9-13-5-18-14-9/h1-3,5H,4H2
InChIKeyJVRRUXPWYUPVTN-UHFFFAOYSA-N
XLogP1.56
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.09
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione?
The IUPAC name of 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione (CID 28782785) is 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione is O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione?
The InChIKey is JVRRUXPWYUPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O3/c12-6-1-2-8-7(3-6)10(16)11(17)15(8)4-9-13-5-18-14-9/h1-3,5H,4H2.
What are the key properties of 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione?
5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione has a molecular weight of 308.09 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1,2,4-oxadiazol-3-ylmethyl)indole-2,3-dione is sourced from PubChem (CID 28782785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).