5-bromo-3,4-dimethylxanthen-9-one

C15H11BrO2 — CID 59287847

IUPAC5-bromo-3,4-dimethylxanthen-9-one
SMILESCc1ccc2c(=O)c3cccc(Br)c3oc2c1C
InChIInChI=1S/C15H11BrO2/c1-8-6-7-11-13(17)10-4-3-5-12(16)15(10)18-14(11)9(8)2/h3-7H,1-2H3
InChIKeyVHNBEPKDBMMDES-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.33
Rot. Bonds

About 5-bromo-3,4-dimethylxanthen-9-one

5-bromo-3,4-dimethylxanthen-9-one (PubChem CID 59287847) has the molecular formula C15H11BrO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-bromo-3,4-dimethylxanthen-9-one.

Molecular Properties

Compound Name5-bromo-3,4-dimethylxanthen-9-one
PubChem CID59287847
Molecular FormulaC15H11BrO2
Molecular Weight303.16 g/mol
Exact Mass301.99
IUPAC Name5-bromo-3,4-dimethylxanthen-9-one
SMILESCc1ccc2c(=O)c3cccc(Br)c3oc2c1C
InChIInChI=1S/C15H11BrO2/c1-8-6-7-11-13(17)10-4-3-5-12(16)15(10)18-14(11)9(8)2/h3-7H,1-2H3
InChIKeyVHNBEPKDBMMDES-UHFFFAOYSA-N
XLogP4.33
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-bromo-3,4-dimethylxanthen-9-one?
The IUPAC name of 5-bromo-3,4-dimethylxanthen-9-one (CID 59287847) is 5-bromo-3,4-dimethylxanthen-9-one.
What is the SMILES notation for 5-bromo-3,4-dimethylxanthen-9-one?
The canonical SMILES for 5-bromo-3,4-dimethylxanthen-9-one is Cc1ccc2c(=O)c3cccc(Br)c3oc2c1C.
What is the InChIKey of 5-bromo-3,4-dimethylxanthen-9-one?
The InChIKey is VHNBEPKDBMMDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2/c1-8-6-7-11-13(17)10-4-3-5-12(16)15(10)18-14(11)9(8)2/h3-7H,1-2H3.
What are the key properties of 5-bromo-3,4-dimethylxanthen-9-one?
5-bromo-3,4-dimethylxanthen-9-one has a molecular weight of 303.16 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-dimethylxanthen-9-one is sourced from PubChem (CID 59287847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).