7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate

C13H12ClNO3S — CID 139820581

IUPAC7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate
SMILESO=c1[nH]c2cc(Cl)ccc2c([O-])c1[S+]1CCOCC1
InChIInChI=1S/C13H12ClNO3S/c14-8-1-2-9-10(7-8)15-13(17)12(11(9)16)19-5-3-18-4-6-19/h1-2,7H,3-6H2,(H-,15,16,17)
InChIKeyWQUFGKZKDGSLTL-UHFFFAOYSA-N
MW297.76 g/mol
LogP1.26
Rot. Bonds1

About 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate

7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate (PubChem CID 139820581) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate.

Molecular Properties

Compound Name7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate
PubChem CID139820581
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate
SMILESO=c1[nH]c2cc(Cl)ccc2c([O-])c1[S+]1CCOCC1
InChIInChI=1S/C13H12ClNO3S/c14-8-1-2-9-10(7-8)15-13(17)12(11(9)16)19-5-3-18-4-6-19/h1-2,7H,3-6H2,(H-,15,16,17)
InChIKeyWQUFGKZKDGSLTL-UHFFFAOYSA-N
XLogP1.26
TPSA65.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate?
The IUPAC name of 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate (CID 139820581) is 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate.
What is the SMILES notation for 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate?
The canonical SMILES for 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate is O=c1[nH]c2cc(Cl)ccc2c([O-])c1[S+]1CCOCC1.
What is the InChIKey of 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate?
The InChIKey is WQUFGKZKDGSLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c14-8-1-2-9-10(7-8)15-13(17)12(11(9)16)19-5-3-18-4-6-19/h1-2,7H,3-6H2,(H-,15,16,17).
What are the key properties of 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate?
7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate has a molecular weight of 297.76 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1,4-oxathian-4-ium-4-yl)-2-oxo-1H-quinolin-4-olate is sourced from PubChem (CID 139820581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).