7-chloro-9-oxoxanthene-3-carboxylic acid

C14H7ClO4 — CID 164615936

IUPAC7-chloro-9-oxoxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cc(Cl)ccc3oc2c1
InChIInChI=1S/C14H7ClO4/c15-8-2-4-11-10(6-8)13(16)9-3-1-7(14(17)18)5-12(9)19-11/h1-6H,(H,17,18)
InChIKeyJJIXNHKNEXBDTQ-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.30
Rot. Bonds1

About 7-chloro-9-oxoxanthene-3-carboxylic acid

7-chloro-9-oxoxanthene-3-carboxylic acid (PubChem CID 164615936) has the molecular formula C14H7ClO4 and a molecular weight of 274.66 g/mol. Its IUPAC name is 7-chloro-9-oxoxanthene-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-9-oxoxanthene-3-carboxylic acid
PubChem CID164615936
Molecular FormulaC14H7ClO4
Molecular Weight274.66 g/mol
Exact Mass274.00
IUPAC Name7-chloro-9-oxoxanthene-3-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)c3cc(Cl)ccc3oc2c1
InChIInChI=1S/C14H7ClO4/c15-8-2-4-11-10(6-8)13(16)9-3-1-7(14(17)18)5-12(9)19-11/h1-6H,(H,17,18)
InChIKeyJJIXNHKNEXBDTQ-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 7-chloro-9-oxoxanthene-3-carboxylic acid?
The IUPAC name of 7-chloro-9-oxoxanthene-3-carboxylic acid (CID 164615936) is 7-chloro-9-oxoxanthene-3-carboxylic acid.
What is the SMILES notation for 7-chloro-9-oxoxanthene-3-carboxylic acid?
The canonical SMILES for 7-chloro-9-oxoxanthene-3-carboxylic acid is O=C(O)c1ccc2c(=O)c3cc(Cl)ccc3oc2c1.
What is the InChIKey of 7-chloro-9-oxoxanthene-3-carboxylic acid?
The InChIKey is JJIXNHKNEXBDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClO4/c15-8-2-4-11-10(6-8)13(16)9-3-1-7(14(17)18)5-12(9)19-11/h1-6H,(H,17,18).
What are the key properties of 7-chloro-9-oxoxanthene-3-carboxylic acid?
7-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 7-chloro-9-oxoxanthene-3-carboxylic acid is sourced from PubChem (CID 164615936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).