(5-chloroquinolin-8-yl) acetate

C11H8ClNO2 — CID 2718

IUPAC(5-chloroquinolin-8-yl) acetate
SMILESCC(=O)Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C11H8ClNO2/c1-7(14)15-10-5-4-9(12)8-3-2-6-13-11(8)10/h2-6H,1H3
InChIKeyJSJOTZXJKCXWQC-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.81
Rot. Bonds1

About (5-chloroquinolin-8-yl) acetate

(5-chloroquinolin-8-yl) acetate (PubChem CID 2718) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is (5-chloroquinolin-8-yl) acetate.

Molecular Properties

Compound Name(5-chloroquinolin-8-yl) acetate
PubChem CID2718
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name(5-chloroquinolin-8-yl) acetate
SMILESCC(=O)Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C11H8ClNO2/c1-7(14)15-10-5-4-9(12)8-3-2-6-13-11(8)10/h2-6H,1H3
InChIKeyJSJOTZXJKCXWQC-UHFFFAOYSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloroquinolin-8-yl) acetate?
The IUPAC name of (5-chloroquinolin-8-yl) acetate (CID 2718) is (5-chloroquinolin-8-yl) acetate.
What is the SMILES notation for (5-chloroquinolin-8-yl) acetate?
The canonical SMILES for (5-chloroquinolin-8-yl) acetate is CC(=O)Oc1ccc(Cl)c2cccnc12.
What is the InChIKey of (5-chloroquinolin-8-yl) acetate?
The InChIKey is JSJOTZXJKCXWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-7(14)15-10-5-4-9(12)8-3-2-6-13-11(8)10/h2-6H,1H3.
What are the key properties of (5-chloroquinolin-8-yl) acetate?
(5-chloroquinolin-8-yl) acetate has a molecular weight of 221.64 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroquinolin-8-yl) acetate is sourced from PubChem (CID 2718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).