2-(5-bromo-9-oxoxanthen-3-yl)acetic acid

C15H9BrO4 — CID 174550643

IUPAC2-(5-bromo-9-oxoxanthen-3-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(=O)c3cccc(Br)c3oc2c1
InChIInChI=1S/C15H9BrO4/c16-11-3-1-2-10-14(19)9-5-4-8(7-13(17)18)6-12(9)20-15(10)11/h1-6H,7H2,(H,17,18)
InChIKeyFKFOWLKUWGJNIM-UHFFFAOYSA-N
MW333.14 g/mol
LogP3.34
Rot. Bonds2

About 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid

2-(5-bromo-9-oxoxanthen-3-yl)acetic acid (PubChem CID 174550643) has the molecular formula C15H9BrO4 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-9-oxoxanthen-3-yl)acetic acid
PubChem CID174550643
Molecular FormulaC15H9BrO4
Molecular Weight333.14 g/mol
Exact Mass331.97
IUPAC Name2-(5-bromo-9-oxoxanthen-3-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(=O)c3cccc(Br)c3oc2c1
InChIInChI=1S/C15H9BrO4/c16-11-3-1-2-10-14(19)9-5-4-8(7-13(17)18)6-12(9)20-15(10)11/h1-6H,7H2,(H,17,18)
InChIKeyFKFOWLKUWGJNIM-UHFFFAOYSA-N
XLogP3.34
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 53.34
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

2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687
2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 24953684
5-bromo-3,4-dimethylxanthen-9-one
CID 59287847
sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid
CID 54600888
2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
CID 24847680
2-(2,5-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 14885534
1,2,3,6-tetrabromodibenzofuran
CID 526230
8-bromo-2-sulfanylchromen-4-one
CID 156876199
3,8-dibromo-2-phenylchromen-4-one
CID 91664816
2-[2-[(5-bromonaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
CID 15284123
4-ethylxanthen-9-one
CID 15075530
2-(3-benzylphenyl)acetic acid
CID 22590987

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid?
The IUPAC name of 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid (CID 174550643) is 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid is O=C(O)Cc1ccc2c(=O)c3cccc(Br)c3oc2c1.
What is the InChIKey of 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid?
The InChIKey is FKFOWLKUWGJNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrO4/c16-11-3-1-2-10-14(19)9-5-4-8(7-13(17)18)6-12(9)20-15(10)11/h1-6H,7H2,(H,17,18).
What are the key properties of 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid?
2-(5-bromo-9-oxoxanthen-3-yl)acetic acid has a molecular weight of 333.14 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-9-oxoxanthen-3-yl)acetic acid is sourced from PubChem (CID 174550643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).