2-carboxyphenolate;1-methylquinolin-1-ium-8-ol

C17H15NO4 — CID 54702984

IUPAC2-carboxyphenolate;1-methylquinolin-1-ium-8-ol
SMILESC[n+]1cccc2cccc(O)c21.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C10H9NO.C7H6O3/c1-11-7-3-5-8-4-2-6-9(12)10(8)11;8-6-4-2-1-3-5(6)7(9)10/h2-7H,1H3;1-4,8H,(H,9,10)
InChIKeyQNGMRDRNTNQCCH-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.83
Rot. Bonds1

About 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol

2-carboxyphenolate;1-methylquinolin-1-ium-8-ol (PubChem CID 54702984) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol.

Molecular Properties

Compound Name2-carboxyphenolate;1-methylquinolin-1-ium-8-ol
PubChem CID54702984
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-carboxyphenolate;1-methylquinolin-1-ium-8-ol
SMILESC[n+]1cccc2cccc(O)c21.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C10H9NO.C7H6O3/c1-11-7-3-5-8-4-2-6-9(12)10(8)11;8-6-4-2-1-3-5(6)7(9)10/h2-7H,1H3;1-4,8H,(H,9,10)
InChIKeyQNGMRDRNTNQCCH-UHFFFAOYSA-N
XLogP1.83
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol?
The IUPAC name of 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol (CID 54702984) is 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol.
What is the SMILES notation for 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol?
The canonical SMILES for 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol is C[n+]1cccc2cccc(O)c21.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol?
The InChIKey is QNGMRDRNTNQCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C7H6O3/c1-11-7-3-5-8-4-2-6-9(12)10(8)11;8-6-4-2-1-3-5(6)7(9)10/h2-7H,1H3;1-4,8H,(H,9,10).
What are the key properties of 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol?
2-carboxyphenolate;1-methylquinolin-1-ium-8-ol has a molecular weight of 297.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;1-methylquinolin-1-ium-8-ol is sourced from PubChem (CID 54702984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).