2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone

C15H10BrClO3 — CID 86101978

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone
SMILESO=C(Cc1cc2c(cc1Br)OCO2)c1ccccc1Cl
InChIInChI=1S/C15H10BrClO3/c16-11-7-15-14(19-8-20-15)6-9(11)5-13(18)10-3-1-2-4-12(10)17/h1-4,6-7H,5,8H2
InChIKeyKUTGIUQEHUIQJR-UHFFFAOYSA-N
MW353.60 g/mol
LogP4.26
Rot. Bonds3

About 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone

2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone (PubChem CID 86101978) has the molecular formula C15H10BrClO3 and a molecular weight of 353.60 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone
PubChem CID86101978
Molecular FormulaC15H10BrClO3
Molecular Weight353.60 g/mol
Exact Mass351.95
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone
SMILESO=C(Cc1cc2c(cc1Br)OCO2)c1ccccc1Cl
InChIInChI=1S/C15H10BrClO3/c16-11-7-15-14(19-8-20-15)6-9(11)5-13(18)10-3-1-2-4-12(10)17/h1-4,6-7H,5,8H2
InChIKeyKUTGIUQEHUIQJR-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
CID 7432888
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chlorophenyl)acetamide
CID 55386498
1-(2-chlorophenyl)-2-(2,3-dichlorophenyl)ethanone
CID 107307846
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
N-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]benzamide
CID 16573647
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-6-methylaniline
CID 66252033
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone
CID 62506000
2-(3-bromothiophen-2-yl)-1-(2-chlorophenyl)ethanone
CID 62621967
1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione
CID 110607362
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
CID 7434512
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methylpropyl)benzamide
CID 112801050
2-(5-bromo-2-methoxyphenyl)-1-(2-chlorophenyl)ethanone
CID 62098415

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone (CID 86101978) is 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone is O=C(Cc1cc2c(cc1Br)OCO2)c1ccccc1Cl.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone?
The InChIKey is KUTGIUQEHUIQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClO3/c16-11-7-15-14(19-8-20-15)6-9(11)5-13(18)10-3-1-2-4-12(10)17/h1-4,6-7H,5,8H2.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone?
2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone has a molecular weight of 353.60 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone is sourced from PubChem (CID 86101978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).