methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate

C11H9ClNO3+ — CID 126501545

IUPACmethyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate
SMILESCOC(=O)c1ccc2c(cc(Cl)c[n+]2O)c1
InChIInChI=1S/C11H9ClNO3/c1-16-11(14)7-2-3-10-8(4-7)5-9(12)6-13(10)15/h2-6,15H,1H3/q+1
InChIKeyVXLGQVJDHVIUGH-UHFFFAOYSA-N
MW238.65 g/mol
LogP1.80
Rot. Bonds1

About methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate

methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate (PubChem CID 126501545) has the molecular formula C11H9ClNO3+ and a molecular weight of 238.65 g/mol. Its IUPAC name is methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate
PubChem CID126501545
Molecular FormulaC11H9ClNO3+
Molecular Weight238.65 g/mol
Exact Mass238.03
IUPAC Namemethyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate
SMILESCOC(=O)c1ccc2c(cc(Cl)c[n+]2O)c1
InChIInChI=1S/C11H9ClNO3/c1-16-11(14)7-2-3-10-8(4-7)5-9(12)6-13(10)15/h2-6,15H,1H3/q+1
InChIKeyVXLGQVJDHVIUGH-UHFFFAOYSA-N
XLogP1.80
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate?
The IUPAC name of methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate (CID 126501545) is methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate?
The canonical SMILES for methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate is COC(=O)c1ccc2c(cc(Cl)c[n+]2O)c1.
What is the InChIKey of methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate?
The InChIKey is VXLGQVJDHVIUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClNO3/c1-16-11(14)7-2-3-10-8(4-7)5-9(12)6-13(10)15/h2-6,15H,1H3/q+1.
What are the key properties of methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate?
methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate has a molecular weight of 238.65 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-hydroxyquinolin-1-ium-6-carboxylate is sourced from PubChem (CID 126501545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).