2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione

C12H4Br2O4 — CID 3396119

IUPAC2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(C2=CC(=O)C(Br)=CC2=O)C(=O)C=C1Br
InChIInChI=1S/C12H4Br2O4/c13-7-3-9(15)5(1-11(7)17)6-2-12(18)8(14)4-10(6)16/h1-4H
InChIKeySXFUISBAPABZJC-UHFFFAOYSA-N
MW371.97 g/mol
LogP1.70
Rot. Bonds1

About 2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione

2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 3396119) has the molecular formula C12H4Br2O4 and a molecular weight of 371.97 g/mol. Its IUPAC name is 2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID3396119
Molecular FormulaC12H4Br2O4
Molecular Weight371.97 g/mol
Exact Mass369.85
IUPAC Name2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(C2=CC(=O)C(Br)=CC2=O)C(=O)C=C1Br
InChIInChI=1S/C12H4Br2O4/c13-7-3-9(15)5(1-11(7)17)6-2-12(18)8(14)4-10(6)16/h1-4H
InChIKeySXFUISBAPABZJC-UHFFFAOYSA-N
XLogP1.70
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.97
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 3396119) is 2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(C2=CC(=O)C(Br)=CC2=O)C(=O)C=C1Br.
What is the InChIKey of 2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SXFUISBAPABZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2O4/c13-7-3-9(15)5(1-11(7)17)6-2-12(18)8(14)4-10(6)16/h1-4H.
What are the key properties of 2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 371.97 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3396119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).