4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one

C13H9BrO — CID 101071715

IUPAC4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccc(Br)cc1-c1ccccc1
InChIInChI=1S/C13H9BrO/c14-11-7-4-8-13(15)12(9-11)10-5-2-1-3-6-10/h1-9H
InChIKeyZODBNHIRUUJORN-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.48
Rot. Bonds1

About 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one

4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one (PubChem CID 101071715) has the molecular formula C13H9BrO and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one
PubChem CID101071715
Molecular FormulaC13H9BrO
Molecular Weight261.12 g/mol
Exact Mass259.98
IUPAC Name4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccc(Br)cc1-c1ccccc1
InChIInChI=1S/C13H9BrO/c14-11-7-4-8-13(15)12(9-11)10-5-2-1-3-6-10/h1-9H
InChIKeyZODBNHIRUUJORN-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 16449
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lithium;1-bromo-3-phenylbenzene;hydride
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1-bromo-3-phenylbenzene;ethane
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1,3-dibromocyclodeca-1,3,5,7,9-pentaene
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CID 144601418
1-bromo-3-(3-bromophenyl)-5-phenylbenzene
CID 90126090
4-bromo-2,6-diphenylphenol
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1-(3-bromophenyl)-4-chloro-2-phenylbenzene
CID 166487710
9-[4-(3-bromophenyl)phenyl]-10-phenylanthracene
CID 86607954
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one (CID 101071715) is 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one is O=c1cccc(Br)cc1-c1ccccc1.
What is the InChIKey of 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ZODBNHIRUUJORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO/c14-11-7-4-8-13(15)12(9-11)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one?
4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one has a molecular weight of 261.12 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-phenylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 101071715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).