6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

C13H9BrN2O2S — CID 61098507

IUPAC6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(C(Br)c3ccsc3)cc2[nH]c1=O
InChIInChI=1S/C13H9BrN2O2S/c14-11(8-3-4-19-6-8)7-1-2-9-10(5-7)16-13(18)12(17)15-9/h1-6,11H,(H,15,17)(H,16,18)
InChIKeyRABVRHZCNDQYEI-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.76
Rot. Bonds2

About 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 61098507) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID61098507
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(C(Br)c3ccsc3)cc2[nH]c1=O
InChIInChI=1S/C13H9BrN2O2S/c14-11(8-3-4-19-6-8)7-1-2-9-10(5-7)16-13(18)12(17)15-9/h1-6,11H,(H,15,17)(H,16,18)
InChIKeyRABVRHZCNDQYEI-UHFFFAOYSA-N
XLogP2.76
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 61098507) is 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(C(Br)c3ccsc3)cc2[nH]c1=O.
What is the InChIKey of 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is RABVRHZCNDQYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-11(8-3-4-19-6-8)7-1-2-9-10(5-7)16-13(18)12(17)15-9/h1-6,11H,(H,15,17)(H,16,18).
What are the key properties of 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 337.20 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(thiophen-3-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 61098507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).