1,3-benzodioxol-5-yl(bromo)methanol

C8H7BrO3 — CID 141431420

IUPAC1,3-benzodioxol-5-yl(bromo)methanol
SMILESOC(Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C8H7BrO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,8,10H,4H2
InChIKeyCGKBUGHTBQJZDR-UHFFFAOYSA-N
MW231.04 g/mol
LogP1.80
Rot. Bonds1

About 1,3-benzodioxol-5-yl(bromo)methanol

1,3-benzodioxol-5-yl(bromo)methanol (PubChem CID 141431420) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(bromo)methanol.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(bromo)methanol
PubChem CID141431420
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name1,3-benzodioxol-5-yl(bromo)methanol
SMILESOC(Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C8H7BrO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,8,10H,4H2
InChIKeyCGKBUGHTBQJZDR-UHFFFAOYSA-N
XLogP1.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-benzodioxol-5-yl(bromo)methanol 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

(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
CID 82112199

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(bromo)methanol?
The IUPAC name of 1,3-benzodioxol-5-yl(bromo)methanol (CID 141431420) is 1,3-benzodioxol-5-yl(bromo)methanol.
What is the SMILES notation for 1,3-benzodioxol-5-yl(bromo)methanol?
The canonical SMILES for 1,3-benzodioxol-5-yl(bromo)methanol is OC(Br)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl(bromo)methanol?
The InChIKey is CGKBUGHTBQJZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,8,10H,4H2.
What are the key properties of 1,3-benzodioxol-5-yl(bromo)methanol?
1,3-benzodioxol-5-yl(bromo)methanol has a molecular weight of 231.04 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(bromo)methanol is sourced from PubChem (CID 141431420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).