(5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate

C9H10INO3 — CID 20654968

IUPAC(5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate
SMILESCc1ncc(OC(=O)CCI)cc1O
InChIInChI=1S/C9H10INO3/c1-6-8(12)4-7(5-11-6)14-9(13)2-3-10/h4-5,12H,2-3H2,1H3
InChIKeyLZOGGNQOQHOLCA-UHFFFAOYSA-N
MW307.09 g/mol
LogP1.83
Rot. Bonds3

About (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate

(5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate (PubChem CID 20654968) has the molecular formula C9H10INO3 and a molecular weight of 307.09 g/mol. Its IUPAC name is (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate.

Molecular Properties

Compound Name(5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate
PubChem CID20654968
Molecular FormulaC9H10INO3
Molecular Weight307.09 g/mol
Exact Mass306.97
IUPAC Name(5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate
SMILESCc1ncc(OC(=O)CCI)cc1O
InChIInChI=1S/C9H10INO3/c1-6-8(12)4-7(5-11-6)14-9(13)2-3-10/h4-5,12H,2-3H2,1H3
InChIKeyLZOGGNQOQHOLCA-UHFFFAOYSA-N
XLogP1.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate?
The IUPAC name of (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate (CID 20654968) is (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate.
What is the SMILES notation for (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate?
The canonical SMILES for (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate is Cc1ncc(OC(=O)CCI)cc1O.
What is the InChIKey of (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate?
The InChIKey is LZOGGNQOQHOLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO3/c1-6-8(12)4-7(5-11-6)14-9(13)2-3-10/h4-5,12H,2-3H2,1H3.
What are the key properties of (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate?
(5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate has a molecular weight of 307.09 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-6-methyl-3-pyridinyl) 3-iodopropanoate is sourced from PubChem (CID 20654968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).