2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione

C7H3BrCl2O2 — CID 147686118

IUPAC2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Br)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C7H3BrCl2O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3
InChIKeyGQBAFLBHWSODBQ-UHFFFAOYSA-N
MW269.91 g/mol
LogP2.50
Rot. Bonds

About 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione

2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 147686118) has the molecular formula C7H3BrCl2O2 and a molecular weight of 269.91 g/mol. Its IUPAC name is 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID147686118
Molecular FormulaC7H3BrCl2O2
Molecular Weight269.91 g/mol
Exact Mass267.87
IUPAC Name2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Br)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C7H3BrCl2O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3
InChIKeyGQBAFLBHWSODBQ-UHFFFAOYSA-N
XLogP2.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.91
LogP ≤ 52.50
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'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione (CID 147686118) is 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione is CC1=C(Br)C(=O)C(Cl)=C(Cl)C1=O.
What is the InChIKey of 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GQBAFLBHWSODBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrCl2O2/c1-2-3(8)7(12)5(10)4(9)6(2)11/h1H3.
What are the key properties of 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione?
2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 269.91 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,6-dichloro-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 147686118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).