5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione

C7H4BrClO2 — CID 19883980

IUPAC5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Cl)C(=O)C(Br)=CC1=O
InChIInChI=1S/C7H4BrClO2/c1-3-5(10)2-4(8)7(11)6(3)9/h2H,1H3
InChIKeyWFJOGQMORJFQFH-UHFFFAOYSA-N
MW235.46 g/mol
LogP1.93
Rot. Bonds

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

5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 19883980) has the molecular formula C7H4BrClO2 and a molecular weight of 235.46 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID19883980
Molecular FormulaC7H4BrClO2
Molecular Weight235.46 g/mol
Exact Mass233.91
IUPAC Name5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(Cl)C(=O)C(Br)=CC1=O
InChIInChI=1S/C7H4BrClO2/c1-3-5(10)2-4(8)7(11)6(3)9/h2H,1H3
InChIKeyWFJOGQMORJFQFH-UHFFFAOYSA-N
XLogP1.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.46
LogP ≤ 51.93
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 5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione (CID 19883980) is 5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione is CC1=C(Cl)C(=O)C(Br)=CC1=O.
What is the InChIKey of 5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is WFJOGQMORJFQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClO2/c1-3-5(10)2-4(8)7(11)6(3)9/h2H,1H3.
What are the key properties of 5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione?
5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 235.46 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19883980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).