4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol

C7H8BrNO3 — CID 90680082

IUPAC4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol
SMILESCc1c(O)c(Br)c(CO)c[n+]1[O-]
InChIInChI=1S/C7H8BrNO3/c1-4-7(11)6(8)5(3-10)2-9(4)12/h2,10-11H,3H2,1H3
InChIKeyIVNXWEPOCMJOLA-UHFFFAOYSA-N
MW234.05 g/mol
LogP0.59
Rot. Bonds1

About 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol

4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol (PubChem CID 90680082) has the molecular formula C7H8BrNO3 and a molecular weight of 234.05 g/mol. Its IUPAC name is 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol.

Molecular Properties

Compound Name4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol
PubChem CID90680082
Molecular FormulaC7H8BrNO3
Molecular Weight234.05 g/mol
Exact Mass232.97
IUPAC Name4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol
SMILESCc1c(O)c(Br)c(CO)c[n+]1[O-]
InChIInChI=1S/C7H8BrNO3/c1-4-7(11)6(8)5(3-10)2-9(4)12/h2,10-11H,3H2,1H3
InChIKeyIVNXWEPOCMJOLA-UHFFFAOYSA-N
XLogP0.59
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol?
The IUPAC name of 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol (CID 90680082) is 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol.
What is the SMILES notation for 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol?
The canonical SMILES for 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol is Cc1c(O)c(Br)c(CO)c[n+]1[O-].
What is the InChIKey of 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol?
The InChIKey is IVNXWEPOCMJOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO3/c1-4-7(11)6(8)5(3-10)2-9(4)12/h2,10-11H,3H2,1H3.
What are the key properties of 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol?
4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol has a molecular weight of 234.05 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(hydroxymethyl)-2-methyl-1-oxidopyridin-1-ium-3-ol is sourced from PubChem (CID 90680082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).