2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid

C17H13BrO4 — CID 24953684

IUPAC2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
SMILESCc1c(Br)cc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIInChI=1S/C17H13BrO4/c1-8-9(2)16-12(7-13(8)18)15(21)11-5-3-4-10(6-14(19)20)17(11)22-16/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyLZZNJBQHSUXYER-UHFFFAOYSA-N
MW361.19 g/mol
LogP3.95
Rot. Bonds2

About 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid

2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid (PubChem CID 24953684) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
PubChem CID24953684
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Name2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
SMILESCc1c(Br)cc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIInChI=1S/C17H13BrO4/c1-8-9(2)16-12(7-13(8)18)15(21)11-5-3-4-10(6-14(19)20)17(11)22-16/h3-5,7H,6H2,1-2H3,(H,19,20)
InChIKeyLZZNJBQHSUXYER-UHFFFAOYSA-N
XLogP3.95
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 53.95
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 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid?
The IUPAC name of 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid (CID 24953684) is 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid.
What is the SMILES notation for 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid?
The canonical SMILES for 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid is Cc1c(Br)cc2c(=O)c3cccc(CC(=O)O)c3oc2c1C.
What is the InChIKey of 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid?
The InChIKey is LZZNJBQHSUXYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO4/c1-8-9(2)16-12(7-13(8)18)15(21)11-5-3-4-10(6-14(19)20)17(11)22-16/h3-5,7H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid?
2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid has a molecular weight of 361.19 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid is sourced from PubChem (CID 24953684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).