6-bromo-2-chloro-3-methylnaphthalene-1,4-dione

C11H6BrClO2 — CID 70291332

IUPAC6-bromo-2-chloro-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Cl)C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C11H6BrClO2/c1-5-9(13)11(15)7-3-2-6(12)4-8(7)10(5)14/h2-4H,1H3
InChIKeyAWBRMBRZCJPJAW-UHFFFAOYSA-N
MW285.52 g/mol
LogP3.34
Rot. Bonds

About 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione

6-bromo-2-chloro-3-methylnaphthalene-1,4-dione (PubChem CID 70291332) has the molecular formula C11H6BrClO2 and a molecular weight of 285.52 g/mol. Its IUPAC name is 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name6-bromo-2-chloro-3-methylnaphthalene-1,4-dione
PubChem CID70291332
Molecular FormulaC11H6BrClO2
Molecular Weight285.52 g/mol
Exact Mass283.92
IUPAC Name6-bromo-2-chloro-3-methylnaphthalene-1,4-dione
SMILESCC1=C(Cl)C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C11H6BrClO2/c1-5-9(13)11(15)7-3-2-6(12)4-8(7)10(5)14/h2-4H,1H3
InChIKeyAWBRMBRZCJPJAW-UHFFFAOYSA-N
XLogP3.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.52
LogP ≤ 53.34
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 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione?
The IUPAC name of 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione (CID 70291332) is 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione is CC1=C(Cl)C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione?
The InChIKey is AWBRMBRZCJPJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClO2/c1-5-9(13)11(15)7-3-2-6(12)4-8(7)10(5)14/h2-4H,1H3.
What are the key properties of 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione?
6-bromo-2-chloro-3-methylnaphthalene-1,4-dione has a molecular weight of 285.52 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 70291332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).