(1-oxo-4H-quinolin-1-ium-8-yl) acetate

C11H10NO3+ — CID 68623974

IUPAC(1-oxo-4H-quinolin-1-ium-8-yl) acetate
SMILESCC(=O)Oc1cccc2c1[N+](=O)C=CC2
InChIInChI=1S/C11H10NO3/c1-8(13)15-10-6-2-4-9-5-3-7-12(14)11(9)10/h2-4,6-7H,5H2,1H3/q+1
InChIKeyPHUOBBZNJLIADW-UHFFFAOYSA-N
MW204.21 g/mol
LogP2.09
Rot. Bonds1

About (1-oxo-4H-quinolin-1-ium-8-yl) acetate

(1-oxo-4H-quinolin-1-ium-8-yl) acetate (PubChem CID 68623974) has the molecular formula C11H10NO3+ and a molecular weight of 204.21 g/mol. Its IUPAC name is (1-oxo-4H-quinolin-1-ium-8-yl) acetate.

Molecular Properties

Compound Name(1-oxo-4H-quinolin-1-ium-8-yl) acetate
PubChem CID68623974
Molecular FormulaC11H10NO3+
Molecular Weight204.21 g/mol
Exact Mass204.07
IUPAC Name(1-oxo-4H-quinolin-1-ium-8-yl) acetate
SMILESCC(=O)Oc1cccc2c1[N+](=O)C=CC2
InChIInChI=1S/C11H10NO3/c1-8(13)15-10-6-2-4-9-5-3-7-12(14)11(9)10/h2-4,6-7H,5H2,1H3/q+1
InChIKeyPHUOBBZNJLIADW-UHFFFAOYSA-N
XLogP2.09
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-4H-quinolin-1-ium-8-yl) acetate?
The IUPAC name of (1-oxo-4H-quinolin-1-ium-8-yl) acetate (CID 68623974) is (1-oxo-4H-quinolin-1-ium-8-yl) acetate.
What is the SMILES notation for (1-oxo-4H-quinolin-1-ium-8-yl) acetate?
The canonical SMILES for (1-oxo-4H-quinolin-1-ium-8-yl) acetate is CC(=O)Oc1cccc2c1[N+](=O)C=CC2.
What is the InChIKey of (1-oxo-4H-quinolin-1-ium-8-yl) acetate?
The InChIKey is PHUOBBZNJLIADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10NO3/c1-8(13)15-10-6-2-4-9-5-3-7-12(14)11(9)10/h2-4,6-7H,5H2,1H3/q+1.
What are the key properties of (1-oxo-4H-quinolin-1-ium-8-yl) acetate?
(1-oxo-4H-quinolin-1-ium-8-yl) acetate has a molecular weight of 204.21 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-4H-quinolin-1-ium-8-yl) acetate is sourced from PubChem (CID 68623974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).