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

C12H15BrO3 — CID 84715509

IUPAC(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol
SMILESCC1(C)COc2cc(CO)cc(Br)c2OC1
InChIInChI=1S/C12H15BrO3/c1-12(2)6-15-10-4-8(5-14)3-9(13)11(10)16-7-12/h3-4,14H,5-7H2,1-2H3
InChIKeyOFBGVAPRXQUXDG-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.74
Rot. Bonds1

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

(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol (PubChem CID 84715509) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is (6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol.

Molecular Properties

Compound Name(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol
PubChem CID84715509
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol
SMILESCC1(C)COc2cc(CO)cc(Br)c2OC1
InChIInChI=1S/C12H15BrO3/c1-12(2)6-15-10-4-8(5-14)3-9(13)11(10)16-7-12/h3-4,14H,5-7H2,1-2H3
InChIKeyOFBGVAPRXQUXDG-UHFFFAOYSA-N
XLogP2.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
1-(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117498212
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 66545161
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
CID 117456543
7-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-8-carboxylic acid
CID 117484663
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol?
The IUPAC name of (6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol (CID 84715509) is (6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol.
What is the SMILES notation for (6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol?
The canonical SMILES for (6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol is CC1(C)COc2cc(CO)cc(Br)c2OC1.
What is the InChIKey of (6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol?
The InChIKey is OFBGVAPRXQUXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2)6-15-10-4-8(5-14)3-9(13)11(10)16-7-12/h3-4,14H,5-7H2,1-2H3.
What are the key properties of (6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol?
(6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol has a molecular weight of 287.15 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol is sourced from PubChem (CID 84715509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).