2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid

C10H7BrN2O5S — CID 142631299

IUPAC2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid
SMILESO=c1[nH]c2cc(Br)cc(C=CS(=O)(=O)O)c2[nH]c1=O
InChIInChI=1S/C10H7BrN2O5S/c11-6-3-5(1-2-19(16,17)18)8-7(4-6)12-9(14)10(15)13-8/h1-4H,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyMMKALRWUMWRIGY-UHFFFAOYSA-N
MW347.15 g/mol
LogP0.84
Rot. Bonds2

About 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid

2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid (PubChem CID 142631299) has the molecular formula C10H7BrN2O5S and a molecular weight of 347.15 g/mol. Its IUPAC name is 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid.

Molecular Properties

Compound Name2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid
PubChem CID142631299
Molecular FormulaC10H7BrN2O5S
Molecular Weight347.15 g/mol
Exact Mass345.93
IUPAC Name2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid
SMILESO=c1[nH]c2cc(Br)cc(C=CS(=O)(=O)O)c2[nH]c1=O
InChIInChI=1S/C10H7BrN2O5S/c11-6-3-5(1-2-19(16,17)18)8-7(4-6)12-9(14)10(15)13-8/h1-4H,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyMMKALRWUMWRIGY-UHFFFAOYSA-N
XLogP0.84
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid?
The IUPAC name of 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid (CID 142631299) is 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid.
What is the SMILES notation for 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid?
The canonical SMILES for 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid is O=c1[nH]c2cc(Br)cc(C=CS(=O)(=O)O)c2[nH]c1=O.
What is the InChIKey of 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid?
The InChIKey is MMKALRWUMWRIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O5S/c11-6-3-5(1-2-19(16,17)18)8-7(4-6)12-9(14)10(15)13-8/h1-4H,(H,12,14)(H,13,15)(H,16,17,18).
What are the key properties of 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid?
2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid has a molecular weight of 347.15 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethenesulfonic acid is sourced from PubChem (CID 142631299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).