(1-prop-2-ynylpyridin-1-ium-3-yl)methanol

C9H10NO+ — CID 163519136

IUPAC(1-prop-2-ynylpyridin-1-ium-3-yl)methanol
SMILESC#CC[n+]1cccc(CO)c1
InChIInChI=1S/C9H10NO/c1-2-5-10-6-3-4-9(7-10)8-11/h1,3-4,6-7,11H,5,8H2/q+1
InChIKeyZLQNNJLTHYQLBQ-UHFFFAOYSA-N
MW148.19 g/mol
LogP0.10
Rot. Bonds2

About (1-prop-2-ynylpyridin-1-ium-3-yl)methanol

(1-prop-2-ynylpyridin-1-ium-3-yl)methanol (PubChem CID 163519136) has the molecular formula C9H10NO+ and a molecular weight of 148.19 g/mol. Its IUPAC name is (1-prop-2-ynylpyridin-1-ium-3-yl)methanol.

Molecular Properties

Compound Name(1-prop-2-ynylpyridin-1-ium-3-yl)methanol
PubChem CID163519136
Molecular FormulaC9H10NO+
Molecular Weight148.19 g/mol
Exact Mass148.08
IUPAC Name(1-prop-2-ynylpyridin-1-ium-3-yl)methanol
SMILESC#CC[n+]1cccc(CO)c1
InChIInChI=1S/C9H10NO/c1-2-5-10-6-3-4-9(7-10)8-11/h1,3-4,6-7,11H,5,8H2/q+1
InChIKeyZLQNNJLTHYQLBQ-UHFFFAOYSA-N
XLogP0.10
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-prop-2-ynylpyridin-1-ium-3-yl)methanol?
The IUPAC name of (1-prop-2-ynylpyridin-1-ium-3-yl)methanol (CID 163519136) is (1-prop-2-ynylpyridin-1-ium-3-yl)methanol.
What is the SMILES notation for (1-prop-2-ynylpyridin-1-ium-3-yl)methanol?
The canonical SMILES for (1-prop-2-ynylpyridin-1-ium-3-yl)methanol is C#CC[n+]1cccc(CO)c1.
What is the InChIKey of (1-prop-2-ynylpyridin-1-ium-3-yl)methanol?
The InChIKey is ZLQNNJLTHYQLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO/c1-2-5-10-6-3-4-9(7-10)8-11/h1,3-4,6-7,11H,5,8H2/q+1.
What are the key properties of (1-prop-2-ynylpyridin-1-ium-3-yl)methanol?
(1-prop-2-ynylpyridin-1-ium-3-yl)methanol has a molecular weight of 148.19 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-ynylpyridin-1-ium-3-yl)methanol is sourced from PubChem (CID 163519136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).