ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate

C13H14NO3+ — CID 12687184

IUPACethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1cccc2ccc(O)cc21
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)9-14-7-3-4-10-5-6-11(15)8-12(10)14/h3-8H,2,9H2,1H3/p+1
InChIKeyLUVCGPHMOBUWNG-UHFFFAOYSA-O
MW232.26 g/mol
LogP1.40
Rot. Bonds3

About ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate

ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate (PubChem CID 12687184) has the molecular formula C13H14NO3+ and a molecular weight of 232.26 g/mol. Its IUPAC name is ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate
PubChem CID12687184
Molecular FormulaC13H14NO3+
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Nameethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate
SMILESCCOC(=O)C[n+]1cccc2ccc(O)cc21
InChIInChI=1S/C13H13NO3/c1-2-17-13(16)9-14-7-3-4-10-5-6-11(15)8-12(10)14/h3-8H,2,9H2,1H3/p+1
InChIKeyLUVCGPHMOBUWNG-UHFFFAOYSA-O
XLogP1.40
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-(hydroxymethyl)quinolin-1-ium-1-yl]acetate
CID 162778724
ethyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 118437547
ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate
CID 15105600
ethyl 2-(3H-benzimidazol-1-ium-1-yl)acetate
CID 141464224
ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
CID 14067546
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
CID 170795886
ethyl 2-amino-7-hydroxynaphthalene-1-carboxylate
CID 67856956
ethyl 2-[(3-hydroxyphenyl)sulfonylamino]acetate
CID 81258635
ethyl 3-(5-hydroxy-1-benzofuran-2-yl)propanoate
CID 23074286
ethyl 2-(2-amino-5-methylpyridin-1-ium-1-yl)acetate
CID 59682242
ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate
CID 135484195
ethyl 3-(5-hydroxy-1-benzothiophen-2-yl)propanoate
CID 23074478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate (CID 12687184) is ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate is CCOC(=O)C[n+]1cccc2ccc(O)cc21.
What is the InChIKey of ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate?
The InChIKey is LUVCGPHMOBUWNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13NO3/c1-2-17-13(16)9-14-7-3-4-10-5-6-11(15)8-12(10)14/h3-8H,2,9H2,1H3/p+1.
What are the key properties of ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate?
ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate has a molecular weight of 232.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-hydroxyquinolin-1-ium-1-yl)acetate is sourced from PubChem (CID 12687184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).