3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol

C12H15BrO4 — CID 171860717

IUPAC3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H15BrO4/c13-7-9(14)12(15)8-2-3-10-11(6-8)17-5-1-4-16-10/h2-3,6,9,12,14-15H,1,4-5,7H2
InChIKeyOZOGUDKTIPBHHW-UHFFFAOYSA-N
MW303.15 g/mol
LogP1.64
Rot. Bonds3

About 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol

3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol (PubChem CID 171860717) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol
PubChem CID171860717
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H15BrO4/c13-7-9(14)12(15)8-2-3-10-11(6-8)17-5-1-4-16-10/h2-3,6,9,12,14-15H,1,4-5,7H2
InChIKeyOZOGUDKTIPBHHW-UHFFFAOYSA-N
XLogP1.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol 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

4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 82216966
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
CID 7129415

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol (CID 171860717) is 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol is OC(CBr)C(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol?
The InChIKey is OZOGUDKTIPBHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c13-7-9(14)12(15)8-2-3-10-11(6-8)17-5-1-4-16-10/h2-3,6,9,12,14-15H,1,4-5,7H2.
What are the key properties of 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol?
3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol has a molecular weight of 303.15 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol is sourced from PubChem (CID 171860717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).