6-(bromomethyl)-1,3-benzodioxol-5-ol

C8H7BrO3 — CID 130132308

IUPAC6-(bromomethyl)-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CBr)OCO2
InChIInChI=1S/C8H7BrO3/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2,10H,3-4H2
InChIKeyLLQNSISQTQIMBK-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.02
Rot. Bonds1

About 6-(bromomethyl)-1,3-benzodioxol-5-ol

6-(bromomethyl)-1,3-benzodioxol-5-ol (PubChem CID 130132308) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 6-(bromomethyl)-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-(bromomethyl)-1,3-benzodioxol-5-ol
PubChem CID130132308
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name6-(bromomethyl)-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CBr)OCO2
InChIInChI=1S/C8H7BrO3/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2,10H,3-4H2
InChIKeyLLQNSISQTQIMBK-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(dimethylamino)methyl]-1,3-benzodioxol-5-ol
CID 12032543
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
6-[(1-hydroxycyclopropyl)methyl]-1,3-benzodioxol-5-ol
CID 117297255
6-benzyl-1,3-benzodioxol-5-ol
CID 14640212
6-[(4-fluorophenyl)methyl]-1,3-benzodioxol-5-ol
CID 102584547
7-(2-aminopropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298618
6-iodo-1,3-benzodioxol-5-ol
CID 11173090
6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 63842251
6-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 78954341
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
CID 155553936
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-1,3-benzodioxol-5-ol?
The IUPAC name of 6-(bromomethyl)-1,3-benzodioxol-5-ol (CID 130132308) is 6-(bromomethyl)-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-(bromomethyl)-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-(bromomethyl)-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CBr)OCO2.
What is the InChIKey of 6-(bromomethyl)-1,3-benzodioxol-5-ol?
The InChIKey is LLQNSISQTQIMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2,10H,3-4H2.
What are the key properties of 6-(bromomethyl)-1,3-benzodioxol-5-ol?
6-(bromomethyl)-1,3-benzodioxol-5-ol has a molecular weight of 231.04 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-1,3-benzodioxol-5-ol is sourced from PubChem (CID 130132308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).