1-propan-2-ylpyridin-1-ium-3,4-diol

C8H12NO2+ — CID 58374051

IUPAC1-propan-2-ylpyridin-1-ium-3,4-diol
SMILESCC(C)[n+]1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2/c1-6(2)9-4-3-7(10)8(11)5-9/h3-6,11H,1-2H3/p+1
InChIKeyIXDZZBRUYQZUPM-UHFFFAOYSA-O
MW154.19 g/mol
LogP0.97
Rot. Bonds1

About 1-propan-2-ylpyridin-1-ium-3,4-diol

1-propan-2-ylpyridin-1-ium-3,4-diol (PubChem CID 58374051) has the molecular formula C8H12NO2+ and a molecular weight of 154.19 g/mol. Its IUPAC name is 1-propan-2-ylpyridin-1-ium-3,4-diol.

Molecular Properties

Compound Name1-propan-2-ylpyridin-1-ium-3,4-diol
PubChem CID58374051
Molecular FormulaC8H12NO2+
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Name1-propan-2-ylpyridin-1-ium-3,4-diol
SMILESCC(C)[n+]1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO2/c1-6(2)9-4-3-7(10)8(11)5-9/h3-6,11H,1-2H3/p+1
InChIKeyIXDZZBRUYQZUPM-UHFFFAOYSA-O
XLogP0.97
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylpyridin-1-ium-3,4-diol?
The IUPAC name of 1-propan-2-ylpyridin-1-ium-3,4-diol (CID 58374051) is 1-propan-2-ylpyridin-1-ium-3,4-diol.
What is the SMILES notation for 1-propan-2-ylpyridin-1-ium-3,4-diol?
The canonical SMILES for 1-propan-2-ylpyridin-1-ium-3,4-diol is CC(C)[n+]1ccc(O)c(O)c1.
What is the InChIKey of 1-propan-2-ylpyridin-1-ium-3,4-diol?
The InChIKey is IXDZZBRUYQZUPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO2/c1-6(2)9-4-3-7(10)8(11)5-9/h3-6,11H,1-2H3/p+1.
What are the key properties of 1-propan-2-ylpyridin-1-ium-3,4-diol?
1-propan-2-ylpyridin-1-ium-3,4-diol has a molecular weight of 154.19 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpyridin-1-ium-3,4-diol is sourced from PubChem (CID 58374051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).