(3-bromoquinolin-6-yl) acetate

C11H8BrNO2 — CID 68530047

IUPAC(3-bromoquinolin-6-yl) acetate
SMILESCC(=O)Oc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C11H8BrNO2/c1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11/h2-6H,1H3
InChIKeyZXPMRDCMTBPCLA-UHFFFAOYSA-N
MW266.09 g/mol
LogP2.92
Rot. Bonds1

About (3-bromoquinolin-6-yl) acetate

(3-bromoquinolin-6-yl) acetate (PubChem CID 68530047) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is (3-bromoquinolin-6-yl) acetate.

Molecular Properties

Compound Name(3-bromoquinolin-6-yl) acetate
PubChem CID68530047
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name(3-bromoquinolin-6-yl) acetate
SMILESCC(=O)Oc1ccc2ncc(Br)cc2c1
InChIInChI=1S/C11H8BrNO2/c1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11/h2-6H,1H3
InChIKeyZXPMRDCMTBPCLA-UHFFFAOYSA-N
XLogP2.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 52.92
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 (3-bromoquinolin-6-yl) acetate?
The IUPAC name of (3-bromoquinolin-6-yl) acetate (CID 68530047) is (3-bromoquinolin-6-yl) acetate.
What is the SMILES notation for (3-bromoquinolin-6-yl) acetate?
The canonical SMILES for (3-bromoquinolin-6-yl) acetate is CC(=O)Oc1ccc2ncc(Br)cc2c1.
What is the InChIKey of (3-bromoquinolin-6-yl) acetate?
The InChIKey is ZXPMRDCMTBPCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11/h2-6H,1H3.
What are the key properties of (3-bromoquinolin-6-yl) acetate?
(3-bromoquinolin-6-yl) acetate has a molecular weight of 266.09 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromoquinolin-6-yl) acetate is sourced from PubChem (CID 68530047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).