7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone

C16H12Br2O — CID 81468479

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone
SMILESCc1cc(Br)c(C(=O)C2Cc3ccccc32)cc1Br
InChIInChI=1S/C16H12Br2O/c1-9-6-15(18)13(8-14(9)17)16(19)12-7-10-4-2-3-5-11(10)12/h2-6,8,12H,7H2,1H3
InChIKeyBEQXHBNZOWXHIG-UHFFFAOYSA-N
MW380.08 g/mol
LogP5.04
Rot. Bonds2

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone (PubChem CID 81468479) has the molecular formula C16H12Br2O and a molecular weight of 380.08 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone
PubChem CID81468479
Molecular FormulaC16H12Br2O
Molecular Weight380.08 g/mol
Exact Mass377.93
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone
SMILESCc1cc(Br)c(C(=O)C2Cc3ccccc32)cc1Br
InChIInChI=1S/C16H12Br2O/c1-9-6-15(18)13(8-14(9)17)16(19)12-7-10-4-2-3-5-11(10)12/h2-6,8,12H,7H2,1H3
InChIKeyBEQXHBNZOWXHIG-UHFFFAOYSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.08
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone with MolForge

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Related Compounds

(4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66395210
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4-dichlorophenyl)methanone
CID 66396102
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,3-dichlorophenyl)methanone
CID 64982050
7-bicyclo[4.2.0]octa-1,3,5-trienyl(naphthalen-1-yl)methanone
CID 64982163
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114640383
7-bicyclo[4.2.0]octa-1,3,5-trienyl(naphthalen-2-yl)methanone
CID 64982460
(2,5-dibromo-4-methylphenyl)-(2,2-dimethylcyclopropyl)methanone
CID 107000802
N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64867228
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methoxy-4,6-dimethylphenyl)methanone
CID 106679968
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-methylnaphthalen-1-yl)methanone
CID 81429285
(2-bromophenyl)-(2,5-dibromo-4-methylphenyl)methanone
CID 81468585
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone (CID 81468479) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone is Cc1cc(Br)c(C(=O)C2Cc3ccccc32)cc1Br.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone?
The InChIKey is BEQXHBNZOWXHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O/c1-9-6-15(18)13(8-14(9)17)16(19)12-7-10-4-2-3-5-11(10)12/h2-6,8,12H,7H2,1H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone has a molecular weight of 380.08 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromo-4-methylphenyl)methanone is sourced from PubChem (CID 81468479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).