(6-methyl-1-oxidopyridin-1-ium-3-yl)methanol

C7H9NO2 — CID 131157545

IUPAC(6-methyl-1-oxidopyridin-1-ium-3-yl)methanol
SMILESCc1ccc(CO)c[n+]1[O-]
InChIInChI=1S/C7H9NO2/c1-6-2-3-7(5-9)4-8(6)10/h2-4,9H,5H2,1H3
InChIKeyDUQNPKUAIHAEFS-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.12
Rot. Bonds1

About (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol

(6-methyl-1-oxidopyridin-1-ium-3-yl)methanol (PubChem CID 131157545) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol.

Molecular Properties

Compound Name(6-methyl-1-oxidopyridin-1-ium-3-yl)methanol
PubChem CID131157545
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(6-methyl-1-oxidopyridin-1-ium-3-yl)methanol
SMILESCc1ccc(CO)c[n+]1[O-]
InChIInChI=1S/C7H9NO2/c1-6-2-3-7(5-9)4-8(6)10/h2-4,9H,5H2,1H3
InChIKeyDUQNPKUAIHAEFS-UHFFFAOYSA-N
XLogP0.12
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol?
The IUPAC name of (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol (CID 131157545) is (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol.
What is the SMILES notation for (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol?
The canonical SMILES for (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol is Cc1ccc(CO)c[n+]1[O-].
What is the InChIKey of (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol?
The InChIKey is DUQNPKUAIHAEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-6-2-3-7(5-9)4-8(6)10/h2-4,9H,5H2,1H3.
What are the key properties of (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol?
(6-methyl-1-oxidopyridin-1-ium-3-yl)methanol has a molecular weight of 139.15 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1-oxidopyridin-1-ium-3-yl)methanol is sourced from PubChem (CID 131157545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).