(2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate

C11H12ClNO2 — CID 88587061

IUPAC(2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate
SMILESCC(=O)OC1CCCc2ccc(Cl)nc21
InChIInChI=1S/C11H12ClNO2/c1-7(14)15-9-4-2-3-8-5-6-10(12)13-11(8)9/h5-6,9H,2-4H2,1H3
InChIKeyZYCKFGGFAXIYQE-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.68
Rot. Bonds1

About (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate

(2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate (PubChem CID 88587061) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate.

Molecular Properties

Compound Name(2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate
PubChem CID88587061
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name(2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate
SMILESCC(=O)OC1CCCc2ccc(Cl)nc21
InChIInChI=1S/C11H12ClNO2/c1-7(14)15-9-4-2-3-8-5-6-10(12)13-11(8)9/h5-6,9H,2-4H2,1H3
InChIKeyZYCKFGGFAXIYQE-UHFFFAOYSA-N
XLogP2.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate?
The IUPAC name of (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate (CID 88587061) is (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate.
What is the SMILES notation for (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate?
The canonical SMILES for (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate is CC(=O)OC1CCCc2ccc(Cl)nc21.
What is the InChIKey of (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate?
The InChIKey is ZYCKFGGFAXIYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-7(14)15-9-4-2-3-8-5-6-10(12)13-11(8)9/h5-6,9H,2-4H2,1H3.
What are the key properties of (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate?
(2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate has a molecular weight of 225.67 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,6,7,8-tetrahydroquinolin-8-yl) acetate is sourced from PubChem (CID 88587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).