5-chloro-9-oxoxanthene-3-carboxylic acid

C14H7ClO4 — CID 57436682

IUPAC5-chloro-9-oxoxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cccc(Cl)c3oc2c1
InChIInChI=1S/C14H7ClO4/c15-10-3-1-2-9-12(16)8-5-4-7(14(17)18)6-11(8)19-13(9)10/h1-6H,(H,17,18)
InChIKeyFXBPJOLPWBVLLT-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.30
Rot. Bonds1

About 5-chloro-9-oxoxanthene-3-carboxylic acid

5-chloro-9-oxoxanthene-3-carboxylic acid (PubChem CID 57436682) has the molecular formula C14H7ClO4 and a molecular weight of 274.66 g/mol. Its IUPAC name is 5-chloro-9-oxoxanthene-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-9-oxoxanthene-3-carboxylic acid
PubChem CID57436682
Molecular FormulaC14H7ClO4
Molecular Weight274.66 g/mol
Exact Mass274.00
IUPAC Name5-chloro-9-oxoxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cccc(Cl)c3oc2c1
InChIInChI=1S/C14H7ClO4/c15-10-3-1-2-9-12(16)8-5-4-7(14(17)18)6-11(8)19-13(9)10/h1-6H,(H,17,18)
InChIKeyFXBPJOLPWBVLLT-UHFFFAOYSA-N
XLogP3.30
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-9-oxoxanthene-3-carboxylic acid?
The IUPAC name of 5-chloro-9-oxoxanthene-3-carboxylic acid (CID 57436682) is 5-chloro-9-oxoxanthene-3-carboxylic acid.
What is the SMILES notation for 5-chloro-9-oxoxanthene-3-carboxylic acid?
The canonical SMILES for 5-chloro-9-oxoxanthene-3-carboxylic acid is O=C(O)c1ccc2c(=O)c3cccc(Cl)c3oc2c1.
What is the InChIKey of 5-chloro-9-oxoxanthene-3-carboxylic acid?
The InChIKey is FXBPJOLPWBVLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClO4/c15-10-3-1-2-9-12(16)8-5-4-7(14(17)18)6-11(8)19-13(9)10/h1-6H,(H,17,18).
What are the key properties of 5-chloro-9-oxoxanthene-3-carboxylic acid?
5-chloro-9-oxoxanthene-3-carboxylic acid has a molecular weight of 274.66 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-oxoxanthene-3-carboxylic acid is sourced from PubChem (CID 57436682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).