2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione

C11H6Br2O3 — CID 631443

IUPAC2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione
SMILESCc1cc2c(c(O)c1Br)C(=O)C=C(Br)C2=O
InChIInChI=1S/C11H6Br2O3/c1-4-2-5-8(11(16)9(4)13)7(14)3-6(12)10(5)15/h2-3,16H,1H3
InChIKeyBTXVAXUNIOKLAK-UHFFFAOYSA-N
MW345.97 g/mol
LogP3.12
Rot. Bonds

About 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione

2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione (PubChem CID 631443) has the molecular formula C11H6Br2O3 and a molecular weight of 345.97 g/mol. Its IUPAC name is 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione
PubChem CID631443
Molecular FormulaC11H6Br2O3
Molecular Weight345.97 g/mol
Exact Mass343.87
IUPAC Name2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione
SMILESCc1cc2c(c(O)c1Br)C(=O)C=C(Br)C2=O
InChIInChI=1S/C11H6Br2O3/c1-4-2-5-8(11(16)9(4)13)7(14)3-6(12)10(5)15/h2-3,16H,1H3
InChIKeyBTXVAXUNIOKLAK-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.97
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione?
The IUPAC name of 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione (CID 631443) is 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione?
The canonical SMILES for 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione is Cc1cc2c(c(O)c1Br)C(=O)C=C(Br)C2=O.
What is the InChIKey of 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione?
The InChIKey is BTXVAXUNIOKLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2O3/c1-4-2-5-8(11(16)9(4)13)7(14)3-6(12)10(5)15/h2-3,16H,1H3.
What are the key properties of 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione?
2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione has a molecular weight of 345.97 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione is sourced from PubChem (CID 631443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).