2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium

C20H12Br2N4O4 — CID 139121928

IUPAC2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium
SMILESO=C1C(O)=C(Br)C(=O)C([O-])=C1Br.c1ccc(-c2ncc[nH+]c2-c2ccccn2)nc1
InChIInChI=1S/C14H10N4.C6H2Br2O4/c1-3-7-15-11(5-1)13-14(18-10-9-17-13)12-6-2-4-8-16-12;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-10H;9,12H
InChIKeyGZTOXXYRDIVKRH-UHFFFAOYSA-N
MW532.15 g/mol
LogP2.29
Rot. Bonds2

About 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium

2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium (PubChem CID 139121928) has the molecular formula C20H12Br2N4O4 and a molecular weight of 532.15 g/mol. Its IUPAC name is 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium.

Molecular Properties

Compound Name2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium
PubChem CID139121928
Molecular FormulaC20H12Br2N4O4
Molecular Weight532.15 g/mol
Exact Mass529.92
IUPAC Name2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium
SMILESO=C1C(O)=C(Br)C(=O)C([O-])=C1Br.c1ccc(-c2ncc[nH+]c2-c2ccccn2)nc1
InChIInChI=1S/C14H10N4.C6H2Br2O4/c1-3-7-15-11(5-1)13-14(18-10-9-17-13)12-6-2-4-8-16-12;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-10H;9,12H
InChIKeyGZTOXXYRDIVKRH-UHFFFAOYSA-N
XLogP2.29
TPSA130.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.15
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium?
The IUPAC name of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium (CID 139121928) is 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium.
What is the SMILES notation for 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium?
The canonical SMILES for 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium is O=C1C(O)=C(Br)C(=O)C([O-])=C1Br.c1ccc(-c2ncc[nH+]c2-c2ccccn2)nc1.
What is the InChIKey of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium?
The InChIKey is GZTOXXYRDIVKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4.C6H2Br2O4/c1-3-7-15-11(5-1)13-14(18-10-9-17-13)12-6-2-4-8-16-12;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-10H;9,12H.
What are the key properties of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium?
2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium has a molecular weight of 532.15 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,3-dipyridin-2-ylpyrazin-1-ium is sourced from PubChem (CID 139121928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).