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

C16H13BrO3 — CID 43340554

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C16H13BrO3/c1-10-3-2-4-11(7-10)16(18)12-8-14-15(9-13(12)17)20-6-5-19-14/h2-4,7-9H,5-6H2,1H3
InChIKeyCLHQXKKVVRWQOV-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.76
Rot. Bonds2

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

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone (PubChem CID 43340554) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
PubChem CID43340554
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C16H13BrO3/c1-10-3-2-4-11(7-10)16(18)12-8-14-15(9-13(12)17)20-6-5-19-14/h2-4,7-9H,5-6H2,1H3
InChIKeyCLHQXKKVVRWQOV-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.76
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-bromo-5-methylphenyl)methanone
CID 104850973
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone
CID 43340633
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514972
(2-bromo-4,5-dimethoxyphenyl)-(3-methylphenyl)methanone
CID 43161114
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096141
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 81109944
bis(3-methylphenyl)methanone
CID 17848
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
(2-bromo-3-methylphenyl)-(3-methylphenyl)methanone
CID 107984414
(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
1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione
CID 163555904

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone (CID 43340554) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)c2cc3c(cc2Br)OCCO3)c1.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone?
The InChIKey is CLHQXKKVVRWQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-10-3-2-4-11(7-10)16(18)12-8-14-15(9-13(12)17)20-6-5-19-14/h2-4,7-9H,5-6H2,1H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone has a molecular weight of 333.18 g/mol, XLogP of 3.76, 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-methylphenyl)methanone is sourced from PubChem (CID 43340554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).