2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid

C15H9BrO5 — CID 23162217

IUPAC2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid
SMILESO=C(O)C(Br)Oc1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C15H9BrO5/c16-14(15(18)19)20-8-5-6-10-12(7-8)21-11-4-2-1-3-9(11)13(10)17/h1-7,14H,(H,18,19)
InChIKeyCSPMIGYZQOXBLI-UHFFFAOYSA-N
MW349.14 g/mol
LogP3.13
Rot. Bonds3

About 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid

2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid (PubChem CID 23162217) has the molecular formula C15H9BrO5 and a molecular weight of 349.14 g/mol. Its IUPAC name is 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid.

Molecular Properties

Compound Name2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid
PubChem CID23162217
Molecular FormulaC15H9BrO5
Molecular Weight349.14 g/mol
Exact Mass347.96
IUPAC Name2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid
SMILESO=C(O)C(Br)Oc1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C15H9BrO5/c16-14(15(18)19)20-8-5-6-10-12(7-8)21-11-4-2-1-3-9(11)13(10)17/h1-7,14H,(H,18,19)
InChIKeyCSPMIGYZQOXBLI-UHFFFAOYSA-N
XLogP3.13
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)butan-2-yloxy]xanthen-9-one
CID 154117497
carbon dioxide;9-oxoxanthene-3-carboxylic acid
CID 158563906
3-(3-iodopropoxy)xanthen-9-one
CID 10643472
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
2-(3-chloro-2-hydroxypropoxy)xanthen-9-one
CID 10638254
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate
CID 56596785
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327
3-[(1,1-dioxo-1,4,2-dithiazol-3-yl)oxy]xanthen-9-one
CID 22978627
4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid
CID 162656480
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046
propane;xanthen-9-one
CID 90876458

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid?
The IUPAC name of 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid (CID 23162217) is 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid.
What is the SMILES notation for 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid?
The canonical SMILES for 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid is O=C(O)C(Br)Oc1ccc2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid?
The InChIKey is CSPMIGYZQOXBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO5/c16-14(15(18)19)20-8-5-6-10-12(7-8)21-11-4-2-1-3-9(11)13(10)17/h1-7,14H,(H,18,19).
What are the key properties of 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid?
2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid has a molecular weight of 349.14 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(9-oxoxanthen-3-yl)oxyacetic acid is sourced from PubChem (CID 23162217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).