3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione

C18H11BrO2 — CID 150862590

IUPAC3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(c2ccccc2)C(=O)C(Br)=C1c1ccccc1
InChIInChI=1S/C18H11BrO2/c19-17-16(13-9-5-2-6-10-13)15(20)11-14(18(17)21)12-7-3-1-4-8-12/h1-11H
InChIKeyKSIYPAYPEIFLTP-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.03
Rot. Bonds2

About 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione

3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 150862590) has the molecular formula C18H11BrO2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione
PubChem CID150862590
Molecular FormulaC18H11BrO2
Molecular Weight339.19 g/mol
Exact Mass337.99
IUPAC Name3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(c2ccccc2)C(=O)C(Br)=C1c1ccccc1
InChIInChI=1S/C18H11BrO2/c19-17-16(13-9-5-2-6-10-13)15(20)11-14(18(17)21)12-7-3-1-4-8-12/h1-11H
InChIKeyKSIYPAYPEIFLTP-UHFFFAOYSA-N
XLogP4.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.03
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 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione (CID 150862590) is 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione is O=C1C=C(c2ccccc2)C(=O)C(Br)=C1c1ccccc1.
What is the InChIKey of 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KSIYPAYPEIFLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrO2/c19-17-16(13-9-5-2-6-10-13)15(20)11-14(18(17)21)12-7-3-1-4-8-12/h1-11H.
What are the key properties of 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione?
3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 339.19 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 150862590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).