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

C16H13IO — CID 115780262

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
SMILESO=C(CC1Cc2ccccc21)c1ccccc1I
InChIInChI=1S/C16H13IO/c17-15-8-4-3-7-14(15)16(18)10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10H2
InChIKeyCUUSQVHDSSFCGN-UHFFFAOYSA-N
MW348.18 g/mol
LogP4.20
Rot. Bonds3

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone (PubChem CID 115780262) has the molecular formula C16H13IO and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
PubChem CID115780262
Molecular FormulaC16H13IO
Molecular Weight348.18 g/mol
Exact Mass348.00
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone
SMILESO=C(CC1Cc2ccccc21)c1ccccc1I
InChIInChI=1S/C16H13IO/c17-15-8-4-3-7-14(15)16(18)10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10H2
InChIKeyCUUSQVHDSSFCGN-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 54.20
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

1-(2-aminophenyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanone
CID 66417221
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-5-iodophenyl)ethanone
CID 114026848
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-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612545
2-cyclopropyl-1-(2-iodophenyl)ethanone
CID 114974685
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-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(furan-3-yl)ethanone
CID 66419755
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
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-cyclohexylidenepropan-2-one
CID 103457883
1-(2-iodophenyl)-2-(4-methyl-7-methylidenecyclohept-3-en-1-yl)ethanone
CID 11003050

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone (CID 115780262) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone is O=C(CC1Cc2ccccc21)c1ccccc1I.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone?
The InChIKey is CUUSQVHDSSFCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO/c17-15-8-4-3-7-14(15)16(18)10-12-9-11-5-1-2-6-13(11)12/h1-8,12H,9-10H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-iodophenyl)ethanone has a molecular weight of 348.18 g/mol, XLogP of 4.20, 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-iodophenyl)ethanone is sourced from PubChem (CID 115780262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).