8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid

C17H12N2O8S — CID 171990233

IUPAC8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESNC(=O)c1ccc(-c2cccc3c(=O)c(C(=O)O)c[nH]c23)c(OS(=O)(=O)O)c1
InChIInChI=1S/C17H12N2O8S/c18-16(21)8-4-5-9(13(6-8)27-28(24,25)26)10-2-1-3-11-14(10)19-7-12(15(11)20)17(22)23/h1-7H,(H2,18,21)(H,19,20)(H,22,23)(H,24,25,26)
InChIKeyPDOKISVAUGTTPI-UHFFFAOYSA-N
MW404.36 g/mol
LogP1.17
Rot. Bonds5

About 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid

8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 171990233) has the molecular formula C17H12N2O8S and a molecular weight of 404.36 g/mol. Its IUPAC name is 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID171990233
Molecular FormulaC17H12N2O8S
Molecular Weight404.36 g/mol
Exact Mass404.03
IUPAC Name8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESNC(=O)c1ccc(-c2cccc3c(=O)c(C(=O)O)c[nH]c23)c(OS(=O)(=O)O)c1
InChIInChI=1S/C17H12N2O8S/c18-16(21)8-4-5-9(13(6-8)27-28(24,25)26)10-2-1-3-11-14(10)19-7-12(15(11)20)17(22)23/h1-7H,(H2,18,21)(H,19,20)(H,22,23)(H,24,25,26)
InChIKeyPDOKISVAUGTTPI-UHFFFAOYSA-N
XLogP1.17
TPSA176.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid (CID 171990233) is 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid is NC(=O)c1ccc(-c2cccc3c(=O)c(C(=O)O)c[nH]c23)c(OS(=O)(=O)O)c1.
What is the InChIKey of 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is PDOKISVAUGTTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O8S/c18-16(21)8-4-5-9(13(6-8)27-28(24,25)26)10-2-1-3-11-14(10)19-7-12(15(11)20)17(22)23/h1-7H,(H2,18,21)(H,19,20)(H,22,23)(H,24,25,26).
What are the key properties of 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid?
8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 404.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-carbamoyl-2-sulfooxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 171990233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).