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

C14H17BrO3 — CID 43162142

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H17BrO3/c1-14(2,3)8-11(16)9-6-12-13(7-10(9)15)18-5-4-17-12/h6-7H,4-5,8H2,1-3H3
InChIKeyWRCOMKMBFGLSBQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.84
Rot. Bonds2

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

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one (PubChem CID 43162142) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
PubChem CID43162142
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H17BrO3/c1-14(2,3)8-11(16)9-6-12-13(7-10(9)15)18-5-4-17-12/h6-7H,4-5,8H2,1-3H3
InChIKeyWRCOMKMBFGLSBQ-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one (CID 43162142) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one?
The InChIKey is WRCOMKMBFGLSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-14(2,3)8-11(16)9-6-12-13(7-10(9)15)18-5-4-17-12/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one has a molecular weight of 313.19 g/mol, XLogP of 3.84, 2 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)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 43162142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).