6-bromo-1,4-dihydroquinoxaline-2,3-dione

C8H5BrN2O2 — CID 5062264

IUPAC6-bromo-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(Br)cc2[nH]c1=O
InChIInChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)
InChIKeyKCEGUPPDVPWCCX-UHFFFAOYSA-N
MW241.04 g/mol
LogP0.98
Rot. Bonds

About 6-bromo-1,4-dihydroquinoxaline-2,3-dione

6-bromo-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 5062264) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is 6-bromo-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-bromo-1,4-dihydroquinoxaline-2,3-dione
PubChem CID5062264
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Name6-bromo-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(Br)cc2[nH]c1=O
InChIInChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)
InChIKeyKCEGUPPDVPWCCX-UHFFFAOYSA-N
XLogP0.98
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-bromo-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-bromo-1,4-dihydroquinoxaline-2,3-dione (CID 5062264) is 6-bromo-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-bromo-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-bromo-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(Br)cc2[nH]c1=O.
What is the InChIKey of 6-bromo-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is KCEGUPPDVPWCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13).
What are the key properties of 6-bromo-1,4-dihydroquinoxaline-2,3-dione?
6-bromo-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 241.04 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 5062264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).