[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate

C11H12ClNO2 — CID 164822276

IUPAC[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate
SMILESC=C(C)C(OC(C)=O)c1cccc(Cl)n1
InChIInChI=1S/C11H12ClNO2/c1-7(2)11(15-8(3)14)9-5-4-6-10(12)13-9/h4-6,11H,1H2,2-3H3
InChIKeyQWDIBSXOSWPGNE-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.92
Rot. Bonds3

About [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate

[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate (PubChem CID 164822276) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate.

Molecular Properties

Compound Name[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate
PubChem CID164822276
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate
SMILESC=C(C)C(OC(C)=O)c1cccc(Cl)n1
InChIInChI=1S/C11H12ClNO2/c1-7(2)11(15-8(3)14)9-5-4-6-10(12)13-9/h4-6,11H,1H2,2-3H3
InChIKeyQWDIBSXOSWPGNE-UHFFFAOYSA-N
XLogP2.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate?
The IUPAC name of [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate (CID 164822276) is [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate.
What is the SMILES notation for [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate?
The canonical SMILES for [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate is C=C(C)C(OC(C)=O)c1cccc(Cl)n1.
What is the InChIKey of [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate?
The InChIKey is QWDIBSXOSWPGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-7(2)11(15-8(3)14)9-5-4-6-10(12)13-9/h4-6,11H,1H2,2-3H3.
What are the key properties of [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate?
[1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate has a molecular weight of 225.67 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-2-pyridinyl)-2-methylprop-2-enyl] acetate is sourced from PubChem (CID 164822276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).