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

C13H11Br2NO4 — CID 139061679

IUPAC2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium
SMILESCc1ccc(C)[nH+]c1.O=C1C(O)=C(Br)C(=O)C([O-])=C1Br
InChIInChI=1S/C7H9N.C6H2Br2O4/c1-6-3-4-7(2)8-5-6;7-1-3(9)5(11)2(8)6(12)4(1)10/h3-5H,1-2H3;9,12H
InChIKeyBOAAWFVTALURIO-UHFFFAOYSA-N
MW405.04 g/mol
LogP1.39
Rot. Bonds

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

2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium (PubChem CID 139061679) has the molecular formula C13H11Br2NO4 and a molecular weight of 405.04 g/mol. Its IUPAC name is 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium
PubChem CID139061679
Molecular FormulaC13H11Br2NO4
Molecular Weight405.04 g/mol
Exact Mass402.91
IUPAC Name2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium
SMILESCc1ccc(C)[nH+]c1.O=C1C(O)=C(Br)C(=O)C([O-])=C1Br
InChIInChI=1S/C7H9N.C6H2Br2O4/c1-6-3-4-7(2)8-5-6;7-1-3(9)5(11)2(8)6(12)4(1)10/h3-5H,1-2H3;9,12H
InChIKeyBOAAWFVTALURIO-UHFFFAOYSA-N
XLogP1.39
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.04
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-Hydroxy-4-(6-methylpyridin-3-yl)cyclohepta-2,4,6-trien-1-one
CID 156278230
2-Hydroxy-4-(2-methylpyridin-3-yl)cyclohepta-2,4,6-trien-1-one
CID 156278231
2-Hydroxy-4-(2-methylpyridin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 156278281
Bis(2-picolinium) bromanilate
CID 139061677
Bis(3-picolinium) bromanilate
CID 139061678
3-Bromo-4-methylpyridinium bromanilate
CID 139061680
2,3-Dimethylpyridinium bromanilate
CID 139061681
2-Acetylpyridinium bromanilate
CID 139076640
4-Picoline chloranilate
CID 139197382
2-Picoline chloranilate
CID 139197385
2,5-Dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium
CID 139202289
2,5-Dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium
CID 139202291

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium?
The IUPAC name of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium (CID 139061679) is 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium?
The canonical SMILES for 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium is Cc1ccc(C)[nH+]c1.O=C1C(O)=C(Br)C(=O)C([O-])=C1Br.
What is the InChIKey of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium?
The InChIKey is BOAAWFVTALURIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H2Br2O4/c1-6-3-4-7(2)8-5-6;7-1-3(9)5(11)2(8)6(12)4(1)10/h3-5H,1-2H3;9,12H.
What are the key properties of 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium?
2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,5-dimethylpyridin-1-ium has a molecular weight of 405.04 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 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;2,5-dimethylpyridin-1-ium is sourced from PubChem (CID 139061679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).