(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone

C16H12Br2O3 — CID 104850973

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone
SMILESCc1cc(Br)cc(C(=O)c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C16H12Br2O3/c1-9-4-10(6-11(17)5-9)16(19)12-7-14-15(8-13(12)18)21-3-2-20-14/h4-8H,2-3H2,1H3
InChIKeyBBXVPUXNNXRXLZ-UHFFFAOYSA-N
MW412.08 g/mol
LogP4.52
Rot. Bonds2

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone (PubChem CID 104850973) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone
PubChem CID104850973
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone
SMILESCc1cc(Br)cc(C(=O)c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C16H12Br2O3/c1-9-4-10(6-11(17)5-9)16(19)12-7-14-15(8-13(12)18)21-3-2-20-14/h4-8H,2-3H2,1H3
InChIKeyBBXVPUXNNXRXLZ-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
CID 43340554
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 43463533
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chloro-2-methylphenyl)methanone
CID 82871735
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514972
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 115811284
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
(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-chloro-2-methylphenyl)methanone
CID 107096141
(3-bromo-5-methylphenyl)-(2-fluorophenyl)methanone
CID 114965994
(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116917377
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone (CID 104850973) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone is Cc1cc(Br)cc(C(=O)c2cc3c(cc2Br)OCCO3)c1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone?
The InChIKey is BBXVPUXNNXRXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O3/c1-9-4-10(6-11(17)5-9)16(19)12-7-14-15(8-13(12)18)21-3-2-20-14/h4-8H,2-3H2,1H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone has a molecular weight of 412.08 g/mol, XLogP of 4.52, 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-bromo-5-methylphenyl)methanone is sourced from PubChem (CID 104850973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).