1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone

C16H12BrClO — CID 113471191

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Br)cc1Cl)C1Cc2ccccc21
InChIInChI=1S/C16H12BrClO/c17-12-6-5-11(15(18)9-12)8-16(19)14-7-10-3-1-2-4-13(10)14/h1-6,9,14H,7-8H2
InChIKeyPYNVGIYALOLCII-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.55
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone (PubChem CID 113471191) has the molecular formula C16H12BrClO and a molecular weight of 335.63 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone
PubChem CID113471191
Molecular FormulaC16H12BrClO
Molecular Weight335.63 g/mol
Exact Mass333.98
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone
SMILESO=C(Cc1ccc(Br)cc1Cl)C1Cc2ccccc21
InChIInChI=1S/C16H12BrClO/c17-12-6-5-11(15(18)9-12)8-16(19)14-7-10-3-1-2-4-13(10)14/h1-6,9,14H,7-8H2
InChIKeyPYNVGIYALOLCII-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone with MolForge

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Related Compounds

2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573372
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,5-dichlorophenyl)ethanone
CID 65321557
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone
CID 64986764
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethyl]hydrazine
CID 105224772
1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-indol-3-yl)propan-2-one
CID 116593495
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-5-bromobenzoic acid
CID 66394731
2-(2-chloro-4-hydroxyphenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 75518781
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4-dichlorophenyl)methanone
CID 66396102
1-[5-(aminomethyl)oxolan-2-yl]-2-(4-bromo-2-chlorophenyl)ethanone
CID 116589151
N-(5-bromo-2-methylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64867228
N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64866155

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone (CID 113471191) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone is O=C(Cc1ccc(Br)cc1Cl)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone?
The InChIKey is PYNVGIYALOLCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClO/c17-12-6-5-11(15(18)9-12)8-16(19)14-7-10-3-1-2-4-13(10)14/h1-6,9,14H,7-8H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone has a molecular weight of 335.63 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone is sourced from PubChem (CID 113471191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).