[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol

C9H11BrN3O2+ — CID 123887303

IUPAC[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol
SMILESC[n+]1cc(Br)nc2c(CO)cn(CO)c21
InChIInChI=1S/C9H11BrN3O2/c1-12-3-7(10)11-8-6(4-14)2-13(5-15)9(8)12/h2-3,14-15H,4-5H2,1H3/q+1
InChIKeyUWOVSSFCOXVEPC-UHFFFAOYSA-N
MW273.11 g/mol
LogP0.07
Rot. Bonds2

About [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol

[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol (PubChem CID 123887303) has the molecular formula C9H11BrN3O2+ and a molecular weight of 273.11 g/mol. Its IUPAC name is [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol.

Molecular Properties

Compound Name[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol
PubChem CID123887303
Molecular FormulaC9H11BrN3O2+
Molecular Weight273.11 g/mol
Exact Mass272.00
IUPAC Name[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol
SMILESC[n+]1cc(Br)nc2c(CO)cn(CO)c21
InChIInChI=1S/C9H11BrN3O2/c1-12-3-7(10)11-8-6(4-14)2-13(5-15)9(8)12/h2-3,14-15H,4-5H2,1H3/q+1
InChIKeyUWOVSSFCOXVEPC-UHFFFAOYSA-N
XLogP0.07
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol?
The IUPAC name of [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol (CID 123887303) is [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol.
What is the SMILES notation for [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol?
The canonical SMILES for [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol is C[n+]1cc(Br)nc2c(CO)cn(CO)c21.
What is the InChIKey of [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol?
The InChIKey is UWOVSSFCOXVEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN3O2/c1-12-3-7(10)11-8-6(4-14)2-13(5-15)9(8)12/h2-3,14-15H,4-5H2,1H3/q+1.
What are the key properties of [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol?
[2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol has a molecular weight of 273.11 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(hydroxymethyl)-4-methylpyrrolo[2,3-b]pyrazin-4-ium-7-yl]methanol is sourced from PubChem (CID 123887303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).