1-chloro-9H-xanthene-9-carboxylic acid

C14H9ClO3 — CID 54410254

IUPAC1-chloro-9H-xanthene-9-carboxylic acid
SMILESO=C(O)C1c2ccccc2Oc2cccc(Cl)c21
InChIInChI=1S/C14H9ClO3/c15-9-5-3-7-11-13(9)12(14(16)17)8-4-1-2-6-10(8)18-11/h1-7,12H,(H,16,17)
InChIKeyVTPOFSWRUBXHFK-UHFFFAOYSA-N
MW260.68 g/mol
LogP3.66
Rot. Bonds1

About 1-chloro-9H-xanthene-9-carboxylic acid

1-chloro-9H-xanthene-9-carboxylic acid (PubChem CID 54410254) has the molecular formula C14H9ClO3 and a molecular weight of 260.68 g/mol. Its IUPAC name is 1-chloro-9H-xanthene-9-carboxylic acid.

Molecular Properties

Compound Name1-chloro-9H-xanthene-9-carboxylic acid
PubChem CID54410254
Molecular FormulaC14H9ClO3
Molecular Weight260.68 g/mol
Exact Mass260.02
IUPAC Name1-chloro-9H-xanthene-9-carboxylic acid
SMILESO=C(O)C1c2ccccc2Oc2cccc(Cl)c21
InChIInChI=1S/C14H9ClO3/c15-9-5-3-7-11-13(9)12(14(16)17)8-4-1-2-6-10(8)18-11/h1-7,12H,(H,16,17)
InChIKeyVTPOFSWRUBXHFK-UHFFFAOYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-9H-xanthene-9-carboxylic acid?
The IUPAC name of 1-chloro-9H-xanthene-9-carboxylic acid (CID 54410254) is 1-chloro-9H-xanthene-9-carboxylic acid.
What is the SMILES notation for 1-chloro-9H-xanthene-9-carboxylic acid?
The canonical SMILES for 1-chloro-9H-xanthene-9-carboxylic acid is O=C(O)C1c2ccccc2Oc2cccc(Cl)c21.
What is the InChIKey of 1-chloro-9H-xanthene-9-carboxylic acid?
The InChIKey is VTPOFSWRUBXHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO3/c15-9-5-3-7-11-13(9)12(14(16)17)8-4-1-2-6-10(8)18-11/h1-7,12H,(H,16,17).
What are the key properties of 1-chloro-9H-xanthene-9-carboxylic acid?
1-chloro-9H-xanthene-9-carboxylic acid has a molecular weight of 260.68 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-9H-xanthene-9-carboxylic acid is sourced from PubChem (CID 54410254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).