4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol

C8H7BrO4 — CID 84705938

IUPAC4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
SMILESOCc1cc2c(c(Br)c1O)OCO2
InChIInChI=1S/C8H7BrO4/c9-6-7(11)4(2-10)1-5-8(6)13-3-12-5/h1,10-11H,2-3H2
InChIKeyIUINQYSCSPDRPJ-UHFFFAOYSA-N
MW247.04 g/mol
LogP1.38
Rot. Bonds1

About 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol

4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol (PubChem CID 84705938) has the molecular formula C8H7BrO4 and a molecular weight of 247.04 g/mol. Its IUPAC name is 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
PubChem CID84705938
Molecular FormulaC8H7BrO4
Molecular Weight247.04 g/mol
Exact Mass245.95
IUPAC Name4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
SMILESOCc1cc2c(c(Br)c1O)OCO2
InChIInChI=1S/C8H7BrO4/c9-6-7(11)4(2-10)1-5-8(6)13-3-12-5/h1,10-11H,2-3H2
InChIKeyIUINQYSCSPDRPJ-UHFFFAOYSA-N
XLogP1.38
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
7-(2-amino-2-methylpropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486511
N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117403820
6-chloro-4-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671071
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
4-bromo-6-pyrrolidin-3-yl-1,3-benzodioxol-5-ol
CID 117460692

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol?
The IUPAC name of 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol (CID 84705938) is 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol is OCc1cc2c(c(Br)c1O)OCO2.
What is the InChIKey of 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol?
The InChIKey is IUINQYSCSPDRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4/c9-6-7(11)4(2-10)1-5-8(6)13-3-12-5/h1,10-11H,2-3H2.
What are the key properties of 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol?
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol has a molecular weight of 247.04 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol is sourced from PubChem (CID 84705938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).