7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline

C13H13BrN3O6S- — CID 174395218

IUPAC7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline
SMILESCCOC(=O)C(C)(NS(=O)[O-])c1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C13H14BrN3O6S/c1-3-23-12(20)13(2,17-24(21)22)7-4-6(14)5-8-9(7)16-11(19)10(18)15-8/h4-5,17H,3H2,1-2H3,(H,15,18)(H,16,19)(H,21,22)/p-1
InChIKeyJFNISEFJLWOODW-UHFFFAOYSA-M
MW419.23 g/mol
LogP0.14
Rot. Bonds5

About 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline

7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline (PubChem CID 174395218) has the molecular formula C13H13BrN3O6S- and a molecular weight of 419.23 g/mol. Its IUPAC name is 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline.

Molecular Properties

Compound Name7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline
PubChem CID174395218
Molecular FormulaC13H13BrN3O6S-
Molecular Weight419.23 g/mol
Exact Mass417.97
IUPAC Name7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline
SMILESCCOC(=O)C(C)(NS(=O)[O-])c1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C13H14BrN3O6S/c1-3-23-12(20)13(2,17-24(21)22)7-4-6(14)5-8-9(7)16-11(19)10(18)15-8/h4-5,17H,3H2,1-2H3,(H,15,18)(H,16,19)(H,21,22)/p-1
InChIKeyJFNISEFJLWOODW-UHFFFAOYSA-M
XLogP0.14
TPSA144.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline?
The IUPAC name of 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline (CID 174395218) is 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline.
What is the SMILES notation for 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline?
The canonical SMILES for 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline is CCOC(=O)C(C)(NS(=O)[O-])c1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline?
The InChIKey is JFNISEFJLWOODW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14BrN3O6S/c1-3-23-12(20)13(2,17-24(21)22)7-4-6(14)5-8-9(7)16-11(19)10(18)15-8/h4-5,17H,3H2,1-2H3,(H,15,18)(H,16,19)(H,21,22)/p-1.
What are the key properties of 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline?
7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline has a molecular weight of 419.23 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[1-ethoxy-1-oxo-2-(sulfinatoamino)propan-2-yl]-2,3-dioxo-1,4-dihydroquinoxaline is sourced from PubChem (CID 174395218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).