1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol

C10H11BrO5 — CID 170819130

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
SMILESOCC(O)C(O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H11BrO5/c11-6-2-9-8(15-4-16-9)1-5(6)10(14)7(13)3-12/h1-2,7,10,12-14H,3-4H2
InChIKeyRDYBUCGLFRJKSC-UHFFFAOYSA-N
MW291.10 g/mol
LogP0.56
Rot. Bonds3

About 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol

1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol (PubChem CID 170819130) has the molecular formula C10H11BrO5 and a molecular weight of 291.10 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
PubChem CID170819130
Molecular FormulaC10H11BrO5
Molecular Weight291.10 g/mol
Exact Mass289.98
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
SMILESOCC(O)C(O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H11BrO5/c11-6-2-9-8(15-4-16-9)1-5(6)10(14)7(13)3-12/h1-2,7,10,12-14H,3-4H2
InChIKeyRDYBUCGLFRJKSC-UHFFFAOYSA-N
XLogP0.56
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol 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

ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 130699884
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
5-bromo-6-(dimethoxymethyl)-1,3-benzodioxole
CID 11054906
(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171270624
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
CID 171213193
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 131344781

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol (CID 170819130) is 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol is OCC(O)C(O)c1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol?
The InChIKey is RDYBUCGLFRJKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO5/c11-6-2-9-8(15-4-16-9)1-5(6)10(14)7(13)3-12/h1-2,7,10,12-14H,3-4H2.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol?
1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol has a molecular weight of 291.10 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol is sourced from PubChem (CID 170819130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).