1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one

C16H21BrO3 — CID 63833582

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1cc2c(cc1Br)OCCO2)C(C)(C)C
InChIInChI=1S/C16H21BrO3/c1-10(16(2,3)4)7-13(18)11-8-14-15(9-12(11)17)20-6-5-19-14/h8-10H,5-7H2,1-4H3
InChIKeyFTTZYBDJBCLPHY-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.48
Rot. Bonds3

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 63833582) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
PubChem CID63833582
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1cc2c(cc1Br)OCCO2)C(C)(C)C
InChIInChI=1S/C16H21BrO3/c1-10(16(2,3)4)7-13(18)11-8-14-15(9-12(11)17)20-6-5-19-14/h8-10H,5-7H2,1-4H3
InChIKeyFTTZYBDJBCLPHY-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one with MolForge

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298308
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid
CID 62934990
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
CID 43340531
3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid
CID 79787065
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one
CID 43340527
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone
CID 43340552
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 82498713
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-chlorophenyl)ethanone
CID 62506000
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one (CID 63833582) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)c1cc2c(cc1Br)OCCO2)C(C)(C)C.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is FTTZYBDJBCLPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-10(16(2,3)4)7-13(18)11-8-14-15(9-12(11)17)20-6-5-19-14/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 341.25 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 63833582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).