1-chloro-9-oxoxanthene-3-carboxylic acid

C14H7ClO4 — CID 141148517

IUPAC1-chloro-9-oxoxanthene-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C14H7ClO4/c15-9-5-7(14(17)18)6-11-12(9)13(16)8-3-1-2-4-10(8)19-11/h1-6H,(H,17,18)
InChIKeyNLRPVVIACSSQDB-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.30
Rot. Bonds1

About 1-chloro-9-oxoxanthene-3-carboxylic acid

1-chloro-9-oxoxanthene-3-carboxylic acid (PubChem CID 141148517) has the molecular formula C14H7ClO4 and a molecular weight of 274.66 g/mol. Its IUPAC name is 1-chloro-9-oxoxanthene-3-carboxylic acid.

Molecular Properties

Compound Name1-chloro-9-oxoxanthene-3-carboxylic acid
PubChem CID141148517
Molecular FormulaC14H7ClO4
Molecular Weight274.66 g/mol
Exact Mass274.00
IUPAC Name1-chloro-9-oxoxanthene-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C14H7ClO4/c15-9-5-7(14(17)18)6-11-12(9)13(16)8-3-1-2-4-10(8)19-11/h1-6H,(H,17,18)
InChIKeyNLRPVVIACSSQDB-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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Related Compounds

carbon dioxide;9-oxoxanthene-3-carboxylic acid
CID 158563906
1,3-dihydroxyxanthen-9-one
CID 5488193
3-chloro-2-hydroxyxanthen-9-one
CID 15617016
2-chloro-3-hydroxyxanthen-9-one
CID 14663247
3-hydroxy-1-iodoxanthen-9-one
CID 15499988
1-(2-benzoylphenyl)xanthen-9-one
CID 67637668
1,2-dimethyl-3-phenylxanthen-9-one
CID 10732980
2-chloro-3-(hydroxymethyl)xanthen-9-one
CID 70459853
2-chloro-1-benzofuran-3-carboxylic acid
CID 83818774
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
1-(4-chlorophenyl)xanthen-9-one
CID 168812432
dibenzofuran-3-carboxylate
CID 51860493

Frequently Asked Questions

What is the IUPAC name of 1-chloro-9-oxoxanthene-3-carboxylic acid?
The IUPAC name of 1-chloro-9-oxoxanthene-3-carboxylic acid (CID 141148517) is 1-chloro-9-oxoxanthene-3-carboxylic acid.
What is the SMILES notation for 1-chloro-9-oxoxanthene-3-carboxylic acid?
The canonical SMILES for 1-chloro-9-oxoxanthene-3-carboxylic acid is O=C(O)c1cc(Cl)c2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 1-chloro-9-oxoxanthene-3-carboxylic acid?
The InChIKey is NLRPVVIACSSQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClO4/c15-9-5-7(14(17)18)6-11-12(9)13(16)8-3-1-2-4-10(8)19-11/h1-6H,(H,17,18).
What are the key properties of 1-chloro-9-oxoxanthene-3-carboxylic acid?
1-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 1-chloro-9-oxoxanthene-3-carboxylic acid is sourced from PubChem (CID 141148517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).