2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione

C7H3Br2ClO2 — CID 3405711

IUPAC2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Br)C(=O)C(Br)=C(Cl)C1=O
InChIInChI=1S/C7H3Br2ClO2/c1-2-3(8)7(12)4(9)5(10)6(2)11/h1H3
InChIKeyTXZAIUXDTABCBL-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.65
Rot. Bonds

About 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione

2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 3405711) has the molecular formula C7H3Br2ClO2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID3405711
Molecular FormulaC7H3Br2ClO2
Molecular Weight314.36 g/mol
Exact Mass311.82
IUPAC Name2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Br)C(=O)C(Br)=C(Cl)C1=O
InChIInChI=1S/C7H3Br2ClO2/c1-2-3(8)7(12)4(9)5(10)6(2)11/h1H3
InChIKeyTXZAIUXDTABCBL-UHFFFAOYSA-N
XLogP2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.65
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 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione (CID 3405711) is 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=C(Br)C(=O)C(Br)=C(Cl)C1=O.
What is the InChIKey of 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is TXZAIUXDTABCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2ClO2/c1-2-3(8)7(12)4(9)5(10)6(2)11/h1H3.
What are the key properties of 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione?
2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 314.36 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-3-chloro-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3405711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).