(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone

C16H12BrClO3 — CID 107096141

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone
SMILESCc1c(Cl)cccc1C(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H12BrClO3/c1-9-10(3-2-4-13(9)18)16(19)11-7-14-15(8-12(11)17)21-6-5-20-14/h2-4,7-8H,5-6H2,1H3
InChIKeyUCDMKNRHUPAIJM-UHFFFAOYSA-N
MW367.63 g/mol
LogP4.41
Rot. Bonds2

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone (PubChem CID 107096141) has the molecular formula C16H12BrClO3 and a molecular weight of 367.63 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone
PubChem CID107096141
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone
SMILESCc1c(Cl)cccc1C(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H12BrClO3/c1-9-10(3-2-4-13(9)18)16(19)11-7-14-15(8-12(11)17)21-6-5-20-14/h2-4,7-8H,5-6H2,1H3
InChIKeyUCDMKNRHUPAIJM-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-2-chlorophenyl)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 115937333
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chloro-2-methylphenyl)methanone
CID 82871735
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 81109944
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
CID 43340554
(4-amino-2-bromophenyl)-(3-chloro-2-methylphenyl)methanone
CID 107100346
5-bromo-6-(3-chloro-2-methylbenzoyl)-1,3-dihydrobenzimidazol-2-one
CID 107096175
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 43463533
(2-amino-5-bromophenyl)-(3-chloro-2-methylphenyl)methanone
CID 25257909
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514972
(3-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096206
(3-bromophenyl)-(3-chloro-2-methylphenyl)methanone
CID 146005798
(4-bromo-5-methylthiophen-2-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096238

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone (CID 107096141) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone is Cc1c(Cl)cccc1C(=O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone?
The InChIKey is UCDMKNRHUPAIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClO3/c1-9-10(3-2-4-13(9)18)16(19)11-7-14-15(8-12(11)17)21-6-5-20-14/h2-4,7-8H,5-6H2,1H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone has a molecular weight of 367.63 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone is sourced from PubChem (CID 107096141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).