methyl 2-quinolin-1-ium-1-ylacetate

C12H12NO2+ — CID 2308918

IUPACmethyl 2-quinolin-1-ium-1-ylacetate
SMILESCOC(=O)C[n+]1cccc2ccccc21
InChIInChI=1S/C12H12NO2/c1-15-12(14)9-13-8-4-6-10-5-2-3-7-11(10)13/h2-8H,9H2,1H3/q+1
InChIKeyMXQHJTWXYFMGEV-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.30
Rot. Bonds2

About methyl 2-quinolin-1-ium-1-ylacetate

methyl 2-quinolin-1-ium-1-ylacetate (PubChem CID 2308918) has the molecular formula C12H12NO2+ and a molecular weight of 202.23 g/mol. Its IUPAC name is methyl 2-quinolin-1-ium-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-quinolin-1-ium-1-ylacetate
PubChem CID2308918
Molecular FormulaC12H12NO2+
Molecular Weight202.23 g/mol
Exact Mass202.09
IUPAC Namemethyl 2-quinolin-1-ium-1-ylacetate
SMILESCOC(=O)C[n+]1cccc2ccccc21
InChIInChI=1S/C12H12NO2/c1-15-12(14)9-13-8-4-6-10-5-2-3-7-11(10)13/h2-8H,9H2,1H3/q+1
InChIKeyMXQHJTWXYFMGEV-UHFFFAOYSA-N
XLogP1.30
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-quinolin-1-ium-1-ylacetate?
The IUPAC name of methyl 2-quinolin-1-ium-1-ylacetate (CID 2308918) is methyl 2-quinolin-1-ium-1-ylacetate.
What is the SMILES notation for methyl 2-quinolin-1-ium-1-ylacetate?
The canonical SMILES for methyl 2-quinolin-1-ium-1-ylacetate is COC(=O)C[n+]1cccc2ccccc21.
What is the InChIKey of methyl 2-quinolin-1-ium-1-ylacetate?
The InChIKey is MXQHJTWXYFMGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NO2/c1-15-12(14)9-13-8-4-6-10-5-2-3-7-11(10)13/h2-8H,9H2,1H3/q+1.
What are the key properties of methyl 2-quinolin-1-ium-1-ylacetate?
methyl 2-quinolin-1-ium-1-ylacetate has a molecular weight of 202.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-quinolin-1-ium-1-ylacetate is sourced from PubChem (CID 2308918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).