(5-iodo-2-pyridinyl) benzoate

C12H8INO2 — CID 54500343

IUPAC(5-iodo-2-pyridinyl) benzoate
SMILESO=C(Oc1ccc(I)cn1)c1ccccc1
InChIInChI=1S/C12H8INO2/c13-10-6-7-11(14-8-10)16-12(15)9-4-2-1-3-5-9/h1-8H
InChIKeyRAVUISVNQPQOQH-UHFFFAOYSA-N
MW325.11 g/mol
LogP2.91
Rot. Bonds2

About (5-iodo-2-pyridinyl) benzoate

(5-iodo-2-pyridinyl) benzoate (PubChem CID 54500343) has the molecular formula C12H8INO2 and a molecular weight of 325.11 g/mol. Its IUPAC name is (5-iodo-2-pyridinyl) benzoate.

Molecular Properties

Compound Name(5-iodo-2-pyridinyl) benzoate
PubChem CID54500343
Molecular FormulaC12H8INO2
Molecular Weight325.11 g/mol
Exact Mass324.96
IUPAC Name(5-iodo-2-pyridinyl) benzoate
SMILESO=C(Oc1ccc(I)cn1)c1ccccc1
InChIInChI=1S/C12H8INO2/c13-10-6-7-11(14-8-10)16-12(15)9-4-2-1-3-5-9/h1-8H
InChIKeyRAVUISVNQPQOQH-UHFFFAOYSA-N
XLogP2.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-pyridinyl) 3-methylbenzoate
CID 836259
(2-chloro-1,3-thiazol-5-yl) benzoate
CID 174619966
(2-iodophenyl) 4-iodobenzoate
CID 125485845
(2-methylsulfanylpyrimidin-5-yl) benzoate
CID 144595634
[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
CID 24766894
(2,6-diiodophenyl) benzoate;phenol
CID 157230228
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
CID 170244609
3-benzoyloxyisoquinoline-1-carboxylic acid
CID 151013218
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010

Frequently Asked Questions

What is the IUPAC name of (5-iodo-2-pyridinyl) benzoate?
The IUPAC name of (5-iodo-2-pyridinyl) benzoate (CID 54500343) is (5-iodo-2-pyridinyl) benzoate.
What is the SMILES notation for (5-iodo-2-pyridinyl) benzoate?
The canonical SMILES for (5-iodo-2-pyridinyl) benzoate is O=C(Oc1ccc(I)cn1)c1ccccc1.
What is the InChIKey of (5-iodo-2-pyridinyl) benzoate?
The InChIKey is RAVUISVNQPQOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8INO2/c13-10-6-7-11(14-8-10)16-12(15)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (5-iodo-2-pyridinyl) benzoate?
(5-iodo-2-pyridinyl) benzoate has a molecular weight of 325.11 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-2-pyridinyl) benzoate is sourced from PubChem (CID 54500343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).