9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid

C13H6ClNO5 — CID 12724107

IUPAC9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(=O)[nH]c3ccc(Cl)cc3c2o1
InChIInChI=1S/C13H6ClNO5/c14-5-1-2-7-6(3-5)11-10(12(17)15-7)8(16)4-9(20-11)13(18)19/h1-4H,(H,15,17)(H,18,19)
InChIKeyKWBWYILPZNWIMF-UHFFFAOYSA-N
MW291.65 g/mol
LogP1.99
Rot. Bonds1

About 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid

9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid (PubChem CID 12724107) has the molecular formula C13H6ClNO5 and a molecular weight of 291.65 g/mol. Its IUPAC name is 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid
PubChem CID12724107
Molecular FormulaC13H6ClNO5
Molecular Weight291.65 g/mol
Exact Mass290.99
IUPAC Name9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(=O)[nH]c3ccc(Cl)cc3c2o1
InChIInChI=1S/C13H6ClNO5/c14-5-1-2-7-6(3-5)11-10(12(17)15-7)8(16)4-9(20-11)13(18)19/h1-4H,(H,15,17)(H,18,19)
InChIKeyKWBWYILPZNWIMF-UHFFFAOYSA-N
XLogP1.99
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.65
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid?
The IUPAC name of 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid (CID 12724107) is 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid.
What is the SMILES notation for 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid?
The canonical SMILES for 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid is O=C(O)c1cc(=O)c2c(=O)[nH]c3ccc(Cl)cc3c2o1.
What is the InChIKey of 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid?
The InChIKey is KWBWYILPZNWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClNO5/c14-5-1-2-7-6(3-5)11-10(12(17)15-7)8(16)4-9(20-11)13(18)19/h1-4H,(H,15,17)(H,18,19).
What are the key properties of 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid?
9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid has a molecular weight of 291.65 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 12724107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).