3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione

C12H8Br2O4 — CID 633173

IUPAC3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione
SMILESCOc1c(Br)cc(O)c2c1C(=O)C(Br)=C(C)C2=O
InChIInChI=1S/C12H8Br2O4/c1-4-9(14)11(17)8-7(10(4)16)6(15)3-5(13)12(8)18-2/h3,15H,1-2H3
InChIKeyRLUUQPJVDGERMB-UHFFFAOYSA-N
MW376.00 g/mol
LogP3.21
Rot. Bonds1

About 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione

3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione (PubChem CID 633173) has the molecular formula C12H8Br2O4 and a molecular weight of 376.00 g/mol. Its IUPAC name is 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione
PubChem CID633173
Molecular FormulaC12H8Br2O4
Molecular Weight376.00 g/mol
Exact Mass373.88
IUPAC Name3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione
SMILESCOc1c(Br)cc(O)c2c1C(=O)C(Br)=C(C)C2=O
InChIInChI=1S/C12H8Br2O4/c1-4-9(14)11(17)8-7(10(4)16)6(15)3-5(13)12(8)18-2/h3,15H,1-2H3
InChIKeyRLUUQPJVDGERMB-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.00
LogP ≤ 53.21
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'}

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Related Compounds

2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione
CID 628531
5-bromo-2,3-dimethoxy-4-methylphenol
CID 84705997
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione
CID 12041026
6-bromo-2-methoxy-3,4-dimethylphenol
CID 84694174
2,4-dibromo-3-methoxy-6-methylphenol
CID 11822564
6-bromo-4,5-dimethoxyisoindole-1,3-dione
CID 154575039
5,7-dibromo-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
CID 10641823
4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione
CID 616426
2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid
CID 117466832
5-bromo-2-methoxy-4-methyl-3-[2-(methylamino)ethyl]phenol
CID 117437713
3-bromo-2-methoxy-4,6-dimethylphenol
CID 84694160

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione?
The IUPAC name of 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione (CID 633173) is 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione?
The canonical SMILES for 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione is COc1c(Br)cc(O)c2c1C(=O)C(Br)=C(C)C2=O.
What is the InChIKey of 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione?
The InChIKey is RLUUQPJVDGERMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O4/c1-4-9(14)11(17)8-7(10(4)16)6(15)3-5(13)12(8)18-2/h3,15H,1-2H3.
What are the key properties of 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione?
3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione has a molecular weight of 376.00 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 633173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).