2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone

C16H12BrIO — CID 114026848

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone
SMILESO=C(CC1Cc2ccccc21)c1cc(I)ccc1Br
InChIInChI=1S/C16H12BrIO/c17-15-6-5-12(18)9-14(15)16(19)8-11-7-10-3-1-2-4-13(10)11/h1-6,9,11H,7-8H2
InChIKeyAKVVLWPDPPYPEY-UHFFFAOYSA-N
MW427.08 g/mol
LogP4.97
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone (PubChem CID 114026848) has the molecular formula C16H12BrIO and a molecular weight of 427.08 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone
PubChem CID114026848
Molecular FormulaC16H12BrIO
Molecular Weight427.08 g/mol
Exact Mass425.91
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone
SMILESO=C(CC1Cc2ccccc21)c1cc(I)ccc1Br
InChIInChI=1S/C16H12BrIO/c17-15-6-5-12(18)9-14(15)16(19)8-11-7-10-3-1-2-4-13(10)11/h1-6,9,11H,7-8H2
InChIKeyAKVVLWPDPPYPEY-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.08
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
CID 115780262
1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 114964226
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-quinoxalin-5-ylethanone
CID 105112421
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone
CID 66419552
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612545
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(furan-3-yl)ethanone
CID 66419755
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide
CID 115770192
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-iodobenzamide
CID 60811719
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611187
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-pyrazolo[1,5-a]pyrazin-3-ylethanone
CID 103124878
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanone
CID 104799663

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone (CID 114026848) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone is O=C(CC1Cc2ccccc21)c1cc(I)ccc1Br.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone?
The InChIKey is AKVVLWPDPPYPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrIO/c17-15-6-5-12(18)9-14(15)16(19)8-11-7-10-3-1-2-4-13(10)11/h1-6,9,11H,7-8H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone has a molecular weight of 427.08 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone is sourced from PubChem (CID 114026848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).