bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione)

C24H16Br6N2O8 — CID 139061682

IUPACbis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione)
SMILESCc1cccnc1Br.Cc1cccnc1Br.O=C1C(O)=C(Br)C(=O)C(O)=C1Br.O=C1C(O)=C(Br)C(=O)C(O)=C1Br
InChIInChI=1S/2C6H2Br2O4.2C6H6BrN/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-5-3-2-4-8-6(5)7/h2*9,12H;2*2-4H,1H3
InChIKeyYNPYLNWLXISPRO-UHFFFAOYSA-N
MW939.82 g/mol
LogP7.24
Rot. Bonds

About bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione)

bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione) (PubChem CID 139061682) has the molecular formula C24H16Br6N2O8 and a molecular weight of 939.82 g/mol. Its IUPAC name is bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione).

Molecular Properties

Compound Namebis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione)
PubChem CID139061682
Molecular FormulaC24H16Br6N2O8
Molecular Weight939.82 g/mol
Exact Mass933.60
IUPAC Namebis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione)
SMILESCc1cccnc1Br.Cc1cccnc1Br.O=C1C(O)=C(Br)C(=O)C(O)=C1Br.O=C1C(O)=C(Br)C(=O)C(O)=C1Br
InChIInChI=1S/2C6H2Br2O4.2C6H6BrN/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-5-3-2-4-8-6(5)7/h2*9,12H;2*2-4H,1H3
InChIKeyYNPYLNWLXISPRO-UHFFFAOYSA-N
XLogP7.24
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.82
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Dihydroxy-1,4-benzoquinone-4,4'-bipyridine (1/1)
CID 139058138
Bis(3-picolinium) bromanilate
CID 139061678
bis(3-bromopyridine);nickel(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 139204226
bis(3-bromopyridine);cobalt(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 139204235
(3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 121461139
3-bromopyridine;(E,2R)-5-pyridin-3-ylpent-4-en-2-ol
CID 160131738
3-bromopyridine;(E,2S)-5-pyridin-3-ylpent-4-en-2-ol
CID 160131739

Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione)?
The IUPAC name of bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione) (CID 139061682) is bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione).
What is the SMILES notation for bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione)?
The canonical SMILES for bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione) is Cc1cccnc1Br.Cc1cccnc1Br.O=C1C(O)=C(Br)C(=O)C(O)=C1Br.O=C1C(O)=C(Br)C(=O)C(O)=C1Br.
What is the InChIKey of bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione)?
The InChIKey is YNPYLNWLXISPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H2Br2O4.2C6H6BrN/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-5-3-2-4-8-6(5)7/h2*9,12H;2*2-4H,1H3.
What are the key properties of bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione)?
bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione) has a molecular weight of 939.82 g/mol, XLogP of 7.24, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-3-methylpyridine);bis(2,5-dibromo-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione) is sourced from PubChem (CID 139061682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).