bromobenzene;cyclohexa-2,5-diene-1,4-dione

C12H9BrO2 — CID 174480452

IUPACbromobenzene;cyclohexa-2,5-diene-1,4-dione
SMILESBrc1ccccc1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H5Br.C6H4O2/c7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5/h1-5H;1-4H
InChIKeySRRUTLOURLPLRP-UHFFFAOYSA-N
MW265.11 g/mol
LogP2.70
Rot. Bonds

About bromobenzene;cyclohexa-2,5-diene-1,4-dione

bromobenzene;cyclohexa-2,5-diene-1,4-dione (PubChem CID 174480452) has the molecular formula C12H9BrO2 and a molecular weight of 265.11 g/mol. Its IUPAC name is bromobenzene;cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namebromobenzene;cyclohexa-2,5-diene-1,4-dione
PubChem CID174480452
Molecular FormulaC12H9BrO2
Molecular Weight265.11 g/mol
Exact Mass263.98
IUPAC Namebromobenzene;cyclohexa-2,5-diene-1,4-dione
SMILESBrc1ccccc1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H5Br.C6H4O2/c7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5/h1-5H;1-4H
InChIKeySRRUTLOURLPLRP-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bromo(413C)cyclohexatriene
CID 66995401
bromo(113C)cyclohexatriene
CID 11094888
CID 45052166
CID 45052166
bromobenzene;formaldehyde
CID 175054829
bromobenzene;trihydrofluoride
CID 173004651
bromobenzene;hydroiodide
CID 161399395
CID 159525408
CID 159525408
bromobenzene;hydrofluoride
CID 158803829
cesium;bromobenzene;hydride
CID 174679233
acetaldehyde;bromobenzene;ethane
CID 90828372
1,3-dibromocyclodeca-1,3,5,7,9-pentaene
CID 144708258
2-bromobenzaldehyde;bromobenzene
CID 174648828

Frequently Asked Questions

What is the IUPAC name of bromobenzene;cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of bromobenzene;cyclohexa-2,5-diene-1,4-dione (CID 174480452) is bromobenzene;cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for bromobenzene;cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for bromobenzene;cyclohexa-2,5-diene-1,4-dione is Brc1ccccc1.O=C1C=CC(=O)C=C1.
What is the InChIKey of bromobenzene;cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SRRUTLOURLPLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C6H4O2/c7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5/h1-5H;1-4H.
What are the key properties of bromobenzene;cyclohexa-2,5-diene-1,4-dione?
bromobenzene;cyclohexa-2,5-diene-1,4-dione has a molecular weight of 265.11 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174480452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).