1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol

C14H17BrO3 — CID 117498212

IUPAC1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
SMILESCC1(C)COc2cc(C3(O)CC3)cc(Br)c2OC1
InChIInChI=1S/C14H17BrO3/c1-13(2)7-17-11-6-9(14(16)3-4-14)5-10(15)12(11)18-8-13/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeyGGPNJKBPBOCKTG-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.23
Rot. Bonds1

About 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol

1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol (PubChem CID 117498212) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol.

Molecular Properties

Compound Name1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
PubChem CID117498212
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
SMILESCC1(C)COc2cc(C3(O)CC3)cc(Br)c2OC1
InChIInChI=1S/C14H17BrO3/c1-13(2)7-17-11-6-9(14(16)3-4-14)5-10(15)12(11)18-8-13/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeyGGPNJKBPBOCKTG-UHFFFAOYSA-N
XLogP3.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol?
The IUPAC name of 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol (CID 117498212) is 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol.
What is the SMILES notation for 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol?
The canonical SMILES for 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol is CC1(C)COc2cc(C3(O)CC3)cc(Br)c2OC1.
What is the InChIKey of 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol?
The InChIKey is GGPNJKBPBOCKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-13(2)7-17-11-6-9(14(16)3-4-14)5-10(15)12(11)18-8-13/h5-6,16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol?
1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol has a molecular weight of 313.19 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol is sourced from PubChem (CID 117498212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).