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

C8H6BrClO2 — CID 134894360

IUPAC2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(Br)C(=O)C=C(Cl)C1=O
InChIInChI=1S/C8H6BrClO2/c1-2-4-7(9)6(11)3-5(10)8(4)12/h3H,2H2,1H3
InChIKeyUVFRCTYLYWATGN-UHFFFAOYSA-N
MW249.49 g/mol
LogP2.32
Rot. Bonds1

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

2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 134894360) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione
PubChem CID134894360
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Name2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(Br)C(=O)C=C(Cl)C1=O
InChIInChI=1S/C8H6BrClO2/c1-2-4-7(9)6(11)3-5(10)8(4)12/h3H,2H2,1H3
InChIKeyUVFRCTYLYWATGN-UHFFFAOYSA-N
XLogP2.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 52.32
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-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione (CID 134894360) is 2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione is CCC1=C(Br)C(=O)C=C(Cl)C1=O.
What is the InChIKey of 2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UVFRCTYLYWATGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c1-2-4-7(9)6(11)3-5(10)8(4)12/h3H,2H2,1H3.
What are the key properties of 2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione?
2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 249.49 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-ethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134894360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).