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

C12H8Br3NO4 — CID 139061680

IUPAC3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate
SMILESCc1cc[nH+]cc1Br.O=C1C(O)=C(Br)C(=O)C([O-])=C1Br
InChIInChI=1S/C6H2Br2O4.C6H6BrN/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-5-2-3-8-4-6(5)7/h9,12H;2-4H,1H3
InChIKeyVKHLSJBBJIYPHD-UHFFFAOYSA-N
MW469.91 g/mol
LogP1.84
Rot. Bonds

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

3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate (PubChem CID 139061680) has the molecular formula C12H8Br3NO4 and a molecular weight of 469.91 g/mol. Its IUPAC name is 3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate.

Molecular Properties

Compound Name3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate
PubChem CID139061680
Molecular FormulaC12H8Br3NO4
Molecular Weight469.91 g/mol
Exact Mass466.80
IUPAC Name3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate
SMILESCc1cc[nH+]cc1Br.O=C1C(O)=C(Br)C(=O)C([O-])=C1Br
InChIInChI=1S/C6H2Br2O4.C6H6BrN/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-5-2-3-8-4-6(5)7/h9,12H;2-4H,1H3
InChIKeyVKHLSJBBJIYPHD-UHFFFAOYSA-N
XLogP1.84
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 51.84
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

Bis(3-picolinium) bromanilate
CID 139061678
2,5-Dimethylpyridinium bromanilate
CID 139061679
2,3-Dimethylpyridinium bromanilate
CID 139061681
4-Picoline chloranilate
CID 139197382
2,5-Dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;3,4-dimethylpyridin-1-ium
CID 139202295
4-(3-Bromopyridin-4-yl)but-3-en-2-one
CID 131496753

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate?
The IUPAC name of 3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate (CID 139061680) is 3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate.
What is the SMILES notation for 3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate?
The canonical SMILES for 3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate is Cc1cc[nH+]cc1Br.O=C1C(O)=C(Br)C(=O)C([O-])=C1Br.
What is the InChIKey of 3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate?
The InChIKey is VKHLSJBBJIYPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br2O4.C6H6BrN/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-5-2-3-8-4-6(5)7/h9,12H;2-4H,1H3.
What are the key properties of 3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate?
3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate has a molecular weight of 469.91 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylpyridin-1-ium;2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate is sourced from PubChem (CID 139061680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).