1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol

C12H13BrO3 — CID 117458874

IUPAC1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
SMILESOC1(c2c(Br)ccc3c2OCCCO3)CC1
InChIInChI=1S/C12H13BrO3/c13-8-2-3-9-11(16-7-1-6-15-9)10(8)12(14)4-5-12/h2-3,14H,1,4-7H2
InChIKeyQGITYSBJZGCYKD-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.59
Rot. Bonds1

About 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol

1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol (PubChem CID 117458874) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol.

Molecular Properties

Compound Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
PubChem CID117458874
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
SMILESOC1(c2c(Br)ccc3c2OCCCO3)CC1
InChIInChI=1S/C12H13BrO3/c13-8-2-3-9-11(16-7-1-6-15-9)10(8)12(14)4-5-12/h2-3,14H,1,4-7H2
InChIKeyQGITYSBJZGCYKD-UHFFFAOYSA-N
XLogP2.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropan-1-ol
CID 117458870
1-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-ol
CID 117294683
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
CID 117388063
1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117400328
6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376057
6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376486
2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117460641
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117353948
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine
CID 117351921
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117321670
[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopentyl]methanamine
CID 117417446
1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117462721

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol?
The IUPAC name of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol (CID 117458874) is 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol.
What is the SMILES notation for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol?
The canonical SMILES for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol is OC1(c2c(Br)ccc3c2OCCCO3)CC1.
What is the InChIKey of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol?
The InChIKey is QGITYSBJZGCYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-8-2-3-9-11(16-7-1-6-15-9)10(8)12(14)4-5-12/h2-3,14H,1,4-7H2.
What are the key properties of 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol?
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol has a molecular weight of 285.14 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol is sourced from PubChem (CID 117458874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).