6-bromo-4-methoxy-2-methylxanthen-9-one

C15H11BrO3 — CID 139462505

IUPAC6-bromo-4-methoxy-2-methylxanthen-9-one
SMILESCOc1cc(C)cc2c(=O)c3ccc(Br)cc3oc12
InChIInChI=1S/C15H11BrO3/c1-8-5-11-14(17)10-4-3-9(16)7-12(10)19-15(11)13(6-8)18-2/h3-7H,1-2H3
InChIKeyQIHPSHHDEASRMJ-UHFFFAOYSA-N
MW319.15 g/mol
LogP4.03
Rot. Bonds1

About 6-bromo-4-methoxy-2-methylxanthen-9-one

6-bromo-4-methoxy-2-methylxanthen-9-one (PubChem CID 139462505) has the molecular formula C15H11BrO3 and a molecular weight of 319.15 g/mol. Its IUPAC name is 6-bromo-4-methoxy-2-methylxanthen-9-one.

Molecular Properties

Compound Name6-bromo-4-methoxy-2-methylxanthen-9-one
PubChem CID139462505
Molecular FormulaC15H11BrO3
Molecular Weight319.15 g/mol
Exact Mass317.99
IUPAC Name6-bromo-4-methoxy-2-methylxanthen-9-one
SMILESCOc1cc(C)cc2c(=O)c3ccc(Br)cc3oc12
InChIInChI=1S/C15H11BrO3/c1-8-5-11-14(17)10-4-3-9(16)7-12(10)19-15(11)13(6-8)18-2/h3-7H,1-2H3
InChIKeyQIHPSHHDEASRMJ-UHFFFAOYSA-N
XLogP4.03
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 6-bromo-4-methoxy-2-methylxanthen-9-one?
The IUPAC name of 6-bromo-4-methoxy-2-methylxanthen-9-one (CID 139462505) is 6-bromo-4-methoxy-2-methylxanthen-9-one.
What is the SMILES notation for 6-bromo-4-methoxy-2-methylxanthen-9-one?
The canonical SMILES for 6-bromo-4-methoxy-2-methylxanthen-9-one is COc1cc(C)cc2c(=O)c3ccc(Br)cc3oc12.
What is the InChIKey of 6-bromo-4-methoxy-2-methylxanthen-9-one?
The InChIKey is QIHPSHHDEASRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO3/c1-8-5-11-14(17)10-4-3-9(16)7-12(10)19-15(11)13(6-8)18-2/h3-7H,1-2H3.
What are the key properties of 6-bromo-4-methoxy-2-methylxanthen-9-one?
6-bromo-4-methoxy-2-methylxanthen-9-one has a molecular weight of 319.15 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methoxy-2-methylxanthen-9-one is sourced from PubChem (CID 139462505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).