1-methylquinolin-1-ium acetate

C12H13NO2 — CID 22998708

IUPAC1-methylquinolin-1-ium acetate
SMILESCC(=O)[O-].C[n+]1cccc2ccccc21
InChIInChI=1S/C10H10N.C2H4O2/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-2(3)4/h2-8H,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyUFGLRFBEHSUUOZ-UHFFFAOYSA-M
MW203.24 g/mol
LogP0.42
Rot. Bonds

About 1-methylquinolin-1-ium acetate

1-methylquinolin-1-ium acetate (PubChem CID 22998708) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-methylquinolin-1-ium acetate.

Molecular Properties

Compound Name1-methylquinolin-1-ium acetate
PubChem CID22998708
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-methylquinolin-1-ium acetate
SMILESCC(=O)[O-].C[n+]1cccc2ccccc21
InChIInChI=1S/C10H10N.C2H4O2/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-2(3)4/h2-8H,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyUFGLRFBEHSUUOZ-UHFFFAOYSA-M
XLogP0.42
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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-methylquinolin-1-ium acetate?
The IUPAC name of 1-methylquinolin-1-ium acetate (CID 22998708) is 1-methylquinolin-1-ium acetate.
What is the SMILES notation for 1-methylquinolin-1-ium acetate?
The canonical SMILES for 1-methylquinolin-1-ium acetate is CC(=O)[O-].C[n+]1cccc2ccccc21.
What is the InChIKey of 1-methylquinolin-1-ium acetate?
The InChIKey is UFGLRFBEHSUUOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N.C2H4O2/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-2(3)4/h2-8H,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-methylquinolin-1-ium acetate?
1-methylquinolin-1-ium acetate has a molecular weight of 203.24 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylquinolin-1-ium acetate is sourced from PubChem (CID 22998708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).