(7-acetyloxyquinolin-1-ium-6-yl) acetate

C13H12NO4+ — CID 54128128

IUPAC(7-acetyloxyquinolin-1-ium-6-yl) acetate
SMILESCC(=O)Oc1cc2ccc[nH+]c2cc1OC(C)=O
InChIInChI=1S/C13H11NO4/c1-8(15)17-12-6-10-4-3-5-14-11(10)7-13(12)18-9(2)16/h3-7H,1-2H3/p+1
InChIKeyNXWIMOGQLAPKDX-UHFFFAOYSA-O
MW246.24 g/mol
LogP1.50
Rot. Bonds2

About (7-acetyloxyquinolin-1-ium-6-yl) acetate

(7-acetyloxyquinolin-1-ium-6-yl) acetate (PubChem CID 54128128) has the molecular formula C13H12NO4+ and a molecular weight of 246.24 g/mol. Its IUPAC name is (7-acetyloxyquinolin-1-ium-6-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxyquinolin-1-ium-6-yl) acetate
PubChem CID54128128
Molecular FormulaC13H12NO4+
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name(7-acetyloxyquinolin-1-ium-6-yl) acetate
SMILESCC(=O)Oc1cc2ccc[nH+]c2cc1OC(C)=O
InChIInChI=1S/C13H11NO4/c1-8(15)17-12-6-10-4-3-5-14-11(10)7-13(12)18-9(2)16/h3-7H,1-2H3/p+1
InChIKeyNXWIMOGQLAPKDX-UHFFFAOYSA-O
XLogP1.50
TPSA66.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (7-acetyloxyquinolin-1-ium-6-yl) acetate?
The IUPAC name of (7-acetyloxyquinolin-1-ium-6-yl) acetate (CID 54128128) is (7-acetyloxyquinolin-1-ium-6-yl) acetate.
What is the SMILES notation for (7-acetyloxyquinolin-1-ium-6-yl) acetate?
The canonical SMILES for (7-acetyloxyquinolin-1-ium-6-yl) acetate is CC(=O)Oc1cc2ccc[nH+]c2cc1OC(C)=O.
What is the InChIKey of (7-acetyloxyquinolin-1-ium-6-yl) acetate?
The InChIKey is NXWIMOGQLAPKDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11NO4/c1-8(15)17-12-6-10-4-3-5-14-11(10)7-13(12)18-9(2)16/h3-7H,1-2H3/p+1.
What are the key properties of (7-acetyloxyquinolin-1-ium-6-yl) acetate?
(7-acetyloxyquinolin-1-ium-6-yl) acetate has a molecular weight of 246.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxyquinolin-1-ium-6-yl) acetate is sourced from PubChem (CID 54128128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).