(E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide

C10H14INO — CID 5334457

IUPAC(E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide
SMILESCC(O)/C=C/c1cccc[n+]1C.[I-]
InChIInChI=1S/C10H14NO.HI/c1-9(12)6-7-10-5-3-4-8-11(10)2;/h3-9,12H,1-2H3;1H/q+1;/p-1/b7-6+;
InChIKeyOZOUGNRGRPGZJG-UHDJGPCESA-M
MW291.13 g/mol
LogP-2.09
Rot. Bonds2

About (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide

(E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide (PubChem CID 5334457) has the molecular formula C10H14INO and a molecular weight of 291.13 g/mol. Its IUPAC name is (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide.

Molecular Properties

Compound Name(E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide
PubChem CID5334457
Molecular FormulaC10H14INO
Molecular Weight291.13 g/mol
Exact Mass291.01
IUPAC Name(E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide
SMILESCC(O)/C=C/c1cccc[n+]1C.[I-]
InChIInChI=1S/C10H14NO.HI/c1-9(12)6-7-10-5-3-4-8-11(10)2;/h3-9,12H,1-2H3;1H/q+1;/p-1/b7-6+;
InChIKeyOZOUGNRGRPGZJG-UHDJGPCESA-M
XLogP-2.09
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide?
The IUPAC name of (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide (CID 5334457) is (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide.
What is the SMILES notation for (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide?
The canonical SMILES for (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide is CC(O)/C=C/c1cccc[n+]1C.[I-].
What is the InChIKey of (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide?
The InChIKey is OZOUGNRGRPGZJG-UHDJGPCESA-M. The full InChI is InChI=1S/C10H14NO.HI/c1-9(12)6-7-10-5-3-4-8-11(10)2;/h3-9,12H,1-2H3;1H/q+1;/p-1/b7-6+;.
What are the key properties of (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide?
(E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide has a molecular weight of 291.13 g/mol, XLogP of -2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-methylpyridin-1-ium-2-yl)but-3-en-2-ol iodide is sourced from PubChem (CID 5334457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).