(5-chloro-2-iodo-3-pyridinyl) acetate

C7H5ClINO2 — CID 171512558

IUPAC(5-chloro-2-iodo-3-pyridinyl) acetate
SMILESCC(=O)Oc1cc(Cl)cnc1I
InChIInChI=1S/C7H5ClINO2/c1-4(11)12-6-2-5(8)3-10-7(6)9/h2-3H,1H3
InChIKeyLPVSKPVASCWTSX-UHFFFAOYSA-N
MW297.48 g/mol
LogP2.26
Rot. Bonds1

About (5-chloro-2-iodo-3-pyridinyl) acetate

(5-chloro-2-iodo-3-pyridinyl) acetate (PubChem CID 171512558) has the molecular formula C7H5ClINO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is (5-chloro-2-iodo-3-pyridinyl) acetate.

Molecular Properties

Compound Name(5-chloro-2-iodo-3-pyridinyl) acetate
PubChem CID171512558
Molecular FormulaC7H5ClINO2
Molecular Weight297.48 g/mol
Exact Mass296.91
IUPAC Name(5-chloro-2-iodo-3-pyridinyl) acetate
SMILESCC(=O)Oc1cc(Cl)cnc1I
InChIInChI=1S/C7H5ClINO2/c1-4(11)12-6-2-5(8)3-10-7(6)9/h2-3H,1H3
InChIKeyLPVSKPVASCWTSX-UHFFFAOYSA-N
XLogP2.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (5-chloro-2-iodo-3-pyridinyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-iodo-3-pyridinyl) acetate?
The IUPAC name of (5-chloro-2-iodo-3-pyridinyl) acetate (CID 171512558) is (5-chloro-2-iodo-3-pyridinyl) acetate.
What is the SMILES notation for (5-chloro-2-iodo-3-pyridinyl) acetate?
The canonical SMILES for (5-chloro-2-iodo-3-pyridinyl) acetate is CC(=O)Oc1cc(Cl)cnc1I.
What is the InChIKey of (5-chloro-2-iodo-3-pyridinyl) acetate?
The InChIKey is LPVSKPVASCWTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClINO2/c1-4(11)12-6-2-5(8)3-10-7(6)9/h2-3H,1H3.
What are the key properties of (5-chloro-2-iodo-3-pyridinyl) acetate?
(5-chloro-2-iodo-3-pyridinyl) acetate has a molecular weight of 297.48 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-iodo-3-pyridinyl) acetate is sourced from PubChem (CID 171512558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).