2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione

C8H6Br2O2 — CID 14544992

IUPAC2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(CBr)C(=O)C=C1CBr
InChIInChI=1S/C8H6Br2O2/c9-3-5-1-7(11)6(4-10)2-8(5)12/h1-2H,3-4H2
InChIKeySLYZSMOVCHULRZ-UHFFFAOYSA-N
MW293.94 g/mol
LogP1.78
Rot. Bonds2

About 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione

2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 14544992) has the molecular formula C8H6Br2O2 and a molecular weight of 293.94 g/mol. Its IUPAC name is 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID14544992
Molecular FormulaC8H6Br2O2
Molecular Weight293.94 g/mol
Exact Mass291.87
IUPAC Name2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(CBr)C(=O)C=C1CBr
InChIInChI=1S/C8H6Br2O2/c9-3-5-1-7(11)6(4-10)2-8(5)12/h1-2H,3-4H2
InChIKeySLYZSMOVCHULRZ-UHFFFAOYSA-N
XLogP1.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.94
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione (CID 14544992) is 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(CBr)C(=O)C=C1CBr.
What is the InChIKey of 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SLYZSMOVCHULRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O2/c9-3-5-1-7(11)6(4-10)2-8(5)12/h1-2H,3-4H2.
What are the key properties of 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 293.94 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(bromomethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14544992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).