[2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol

C11H9BrN2O3 — CID 63108301

IUPAC[2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol
SMILESOCc1cnc(-c2cc(Br)c3c(c2)OCO3)[nH]1
InChIInChI=1S/C11H9BrN2O3/c12-8-1-6(2-9-10(8)17-5-16-9)11-13-3-7(4-15)14-11/h1-3,15H,4-5H2,(H,13,14)
InChIKeyFISNOTSFXISHNL-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.06
Rot. Bonds2

About [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol

[2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol (PubChem CID 63108301) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol.

Molecular Properties

Compound Name[2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol
PubChem CID63108301
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name[2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol
SMILESOCc1cnc(-c2cc(Br)c3c(c2)OCO3)[nH]1
InChIInChI=1S/C11H9BrN2O3/c12-8-1-6(2-9-10(8)17-5-16-9)11-13-3-7(4-15)14-11/h1-3,15H,4-5H2,(H,13,14)
InChIKeyFISNOTSFXISHNL-UHFFFAOYSA-N
XLogP2.06
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol?
The IUPAC name of [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol (CID 63108301) is [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol.
What is the SMILES notation for [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol?
The canonical SMILES for [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol is OCc1cnc(-c2cc(Br)c3c(c2)OCO3)[nH]1.
What is the InChIKey of [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol?
The InChIKey is FISNOTSFXISHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-8-1-6(2-9-10(8)17-5-16-9)11-13-3-7(4-15)14-11/h1-3,15H,4-5H2,(H,13,14).
What are the key properties of [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol?
[2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol has a molecular weight of 297.11 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-bromo-1,3-benzodioxol-5-yl)-1H-imidazol-5-yl]methanol is sourced from PubChem (CID 63108301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).