(6-bromo-4H-1,3-benzodioxin-5-yl)methanol

C9H9BrO3 — CID 84704764

IUPAC(6-bromo-4H-1,3-benzodioxin-5-yl)methanol
SMILESOCc1c(Br)ccc2c1COCO2
InChIInChI=1S/C9H9BrO3/c10-8-1-2-9-7(6(8)3-11)4-12-5-13-9/h1-2,11H,3-5H2
InChIKeyJLNBWXOARDATQK-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.81
Rot. Bonds1

About (6-bromo-4H-1,3-benzodioxin-5-yl)methanol

(6-bromo-4H-1,3-benzodioxin-5-yl)methanol (PubChem CID 84704764) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is (6-bromo-4H-1,3-benzodioxin-5-yl)methanol.

Molecular Properties

Compound Name(6-bromo-4H-1,3-benzodioxin-5-yl)methanol
PubChem CID84704764
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name(6-bromo-4H-1,3-benzodioxin-5-yl)methanol
SMILESOCc1c(Br)ccc2c1COCO2
InChIInChI=1S/C9H9BrO3/c10-8-1-2-9-7(6(8)3-11)4-12-5-13-9/h1-2,11H,3-5H2
InChIKeyJLNBWXOARDATQK-UHFFFAOYSA-N
XLogP1.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine
CID 84709288
1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone
CID 84708951
3-(6-fluoro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117302756
2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117466612
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117321952
1-[(6-fluoro-4H-1,3-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117321540
1-(6-fluoro-4H-1,3-benzodioxin-5-yl)-N-methylmethanamine
CID 84667457
4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117352753
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117329564
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627

Frequently Asked Questions

What is the IUPAC name of (6-bromo-4H-1,3-benzodioxin-5-yl)methanol?
The IUPAC name of (6-bromo-4H-1,3-benzodioxin-5-yl)methanol (CID 84704764) is (6-bromo-4H-1,3-benzodioxin-5-yl)methanol.
What is the SMILES notation for (6-bromo-4H-1,3-benzodioxin-5-yl)methanol?
The canonical SMILES for (6-bromo-4H-1,3-benzodioxin-5-yl)methanol is OCc1c(Br)ccc2c1COCO2.
What is the InChIKey of (6-bromo-4H-1,3-benzodioxin-5-yl)methanol?
The InChIKey is JLNBWXOARDATQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c10-8-1-2-9-7(6(8)3-11)4-12-5-13-9/h1-2,11H,3-5H2.
What are the key properties of (6-bromo-4H-1,3-benzodioxin-5-yl)methanol?
(6-bromo-4H-1,3-benzodioxin-5-yl)methanol has a molecular weight of 245.07 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4H-1,3-benzodioxin-5-yl)methanol is sourced from PubChem (CID 84704764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).