propan-2-yl 2-(6-iodo-3-pyridinyl)acetate

C10H12INO2 — CID 133059735

IUPACpropan-2-yl 2-(6-iodo-3-pyridinyl)acetate
SMILESCC(C)OC(=O)Cc1ccc(I)nc1
InChIInChI=1S/C10H12INO2/c1-7(2)14-10(13)5-8-3-4-9(11)12-6-8/h3-4,6-7H,5H2,1-2H3
InChIKeyHPOJCIBTMGIYHC-UHFFFAOYSA-N
MW305.12 g/mol
LogP2.18
Rot. Bonds3

About propan-2-yl 2-(6-iodo-3-pyridinyl)acetate

propan-2-yl 2-(6-iodo-3-pyridinyl)acetate (PubChem CID 133059735) has the molecular formula C10H12INO2 and a molecular weight of 305.12 g/mol. Its IUPAC name is propan-2-yl 2-(6-iodo-3-pyridinyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-iodo-3-pyridinyl)acetate
PubChem CID133059735
Molecular FormulaC10H12INO2
Molecular Weight305.12 g/mol
Exact Mass304.99
IUPAC Namepropan-2-yl 2-(6-iodo-3-pyridinyl)acetate
SMILESCC(C)OC(=O)Cc1ccc(I)nc1
InChIInChI=1S/C10H12INO2/c1-7(2)14-10(13)5-8-3-4-9(11)12-6-8/h3-4,6-7H,5H2,1-2H3
InChIKeyHPOJCIBTMGIYHC-UHFFFAOYSA-N
XLogP2.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 52.18
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-iodo-3-pyridinyl)acetate?
The IUPAC name of propan-2-yl 2-(6-iodo-3-pyridinyl)acetate (CID 133059735) is propan-2-yl 2-(6-iodo-3-pyridinyl)acetate.
What is the SMILES notation for propan-2-yl 2-(6-iodo-3-pyridinyl)acetate?
The canonical SMILES for propan-2-yl 2-(6-iodo-3-pyridinyl)acetate is CC(C)OC(=O)Cc1ccc(I)nc1.
What is the InChIKey of propan-2-yl 2-(6-iodo-3-pyridinyl)acetate?
The InChIKey is HPOJCIBTMGIYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO2/c1-7(2)14-10(13)5-8-3-4-9(11)12-6-8/h3-4,6-7H,5H2,1-2H3.
What are the key properties of propan-2-yl 2-(6-iodo-3-pyridinyl)acetate?
propan-2-yl 2-(6-iodo-3-pyridinyl)acetate has a molecular weight of 305.12 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-iodo-3-pyridinyl)acetate is sourced from PubChem (CID 133059735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).