4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

C12H8N2O6S — CID 87498912

IUPAC4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)O)cc3c12
InChIInChI=1S/C12H8N2O6S/c15-11-10-9(7(4-13-10)12(16)17)6-3-5(21(18,19)20)1-2-8(6)14-11/h1-4,13H,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyMTFNGCAXHMAZIO-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.95
Rot. Bonds2

About 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (PubChem CID 87498912) has the molecular formula C12H8N2O6S and a molecular weight of 308.27 g/mol. Its IUPAC name is 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
PubChem CID87498912
Molecular FormulaC12H8N2O6S
Molecular Weight308.27 g/mol
Exact Mass308.01
IUPAC Name4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)O)cc3c12
InChIInChI=1S/C12H8N2O6S/c15-11-10-9(7(4-13-10)12(16)17)6-3-5(21(18,19)20)1-2-8(6)14-11/h1-4,13H,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyMTFNGCAXHMAZIO-UHFFFAOYSA-N
XLogP0.95
TPSA140.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The IUPAC name of 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (CID 87498912) is 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.
What is the SMILES notation for 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The canonical SMILES for 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is O=C(O)c1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)O)cc3c12.
What is the InChIKey of 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
The InChIKey is MTFNGCAXHMAZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6S/c15-11-10-9(7(4-13-10)12(16)17)6-3-5(21(18,19)20)1-2-8(6)14-11/h1-4,13H,(H,14,15)(H,16,17)(H,18,19,20).
What are the key properties of 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?
4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid has a molecular weight of 308.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is sourced from PubChem (CID 87498912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).