2,3-dibromo-5-methylnaphthalene-1,4-dione

C11H6Br2O2 — CID 11759292

IUPAC2,3-dibromo-5-methylnaphthalene-1,4-dione
SMILESCc1cccc2c1C(=O)C(Br)=C(Br)C2=O
InChIInChI=1S/C11H6Br2O2/c1-5-3-2-4-6-7(5)11(15)9(13)8(12)10(6)14/h2-4H,1H3
InChIKeyTZJASHIDYNOMFL-UHFFFAOYSA-N
MW329.98 g/mol
LogP3.38
Rot. Bonds

About 2,3-dibromo-5-methylnaphthalene-1,4-dione

2,3-dibromo-5-methylnaphthalene-1,4-dione (PubChem CID 11759292) has the molecular formula C11H6Br2O2 and a molecular weight of 329.98 g/mol. Its IUPAC name is 2,3-dibromo-5-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-dibromo-5-methylnaphthalene-1,4-dione
PubChem CID11759292
Molecular FormulaC11H6Br2O2
Molecular Weight329.98 g/mol
Exact Mass327.87
IUPAC Name2,3-dibromo-5-methylnaphthalene-1,4-dione
SMILESCc1cccc2c1C(=O)C(Br)=C(Br)C2=O
InChIInChI=1S/C11H6Br2O2/c1-5-3-2-4-6-7(5)11(15)9(13)8(12)10(6)14/h2-4H,1H3
InChIKeyTZJASHIDYNOMFL-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.98
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,3-dibromo-5-methylnaphthalene-1,4-dione?
The IUPAC name of 2,3-dibromo-5-methylnaphthalene-1,4-dione (CID 11759292) is 2,3-dibromo-5-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2,3-dibromo-5-methylnaphthalene-1,4-dione?
The canonical SMILES for 2,3-dibromo-5-methylnaphthalene-1,4-dione is Cc1cccc2c1C(=O)C(Br)=C(Br)C2=O.
What is the InChIKey of 2,3-dibromo-5-methylnaphthalene-1,4-dione?
The InChIKey is TZJASHIDYNOMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2O2/c1-5-3-2-4-6-7(5)11(15)9(13)8(12)10(6)14/h2-4H,1H3.
What are the key properties of 2,3-dibromo-5-methylnaphthalene-1,4-dione?
2,3-dibromo-5-methylnaphthalene-1,4-dione has a molecular weight of 329.98 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-methylnaphthalene-1,4-dione is sourced from PubChem (CID 11759292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).