2-bromo-6-tert-butylxanthen-9-one

C17H15BrO2 — CID 146176297

IUPAC2-bromo-6-tert-butylxanthen-9-one
SMILESCC(C)(C)c1ccc2c(=O)c3cc(Br)ccc3oc2c1
InChIInChI=1S/C17H15BrO2/c1-17(2,3)10-4-6-12-15(8-10)20-14-7-5-11(18)9-13(14)16(12)19/h4-9H,1-3H3
InChIKeyOWSFHAZHUVPNAT-UHFFFAOYSA-N
MW331.21 g/mol
LogP5.01
Rot. Bonds

About 2-bromo-6-tert-butylxanthen-9-one

2-bromo-6-tert-butylxanthen-9-one (PubChem CID 146176297) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-bromo-6-tert-butylxanthen-9-one.

Molecular Properties

Compound Name2-bromo-6-tert-butylxanthen-9-one
PubChem CID146176297
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name2-bromo-6-tert-butylxanthen-9-one
SMILESCC(C)(C)c1ccc2c(=O)c3cc(Br)ccc3oc2c1
InChIInChI=1S/C17H15BrO2/c1-17(2,3)10-4-6-12-15(8-10)20-14-7-5-11(18)9-13(14)16(12)19/h4-9H,1-3H3
InChIKeyOWSFHAZHUVPNAT-UHFFFAOYSA-N
XLogP5.01
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.21
LogP ≤ 55.01
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 2-bromo-6-tert-butylxanthen-9-one?
The IUPAC name of 2-bromo-6-tert-butylxanthen-9-one (CID 146176297) is 2-bromo-6-tert-butylxanthen-9-one.
What is the SMILES notation for 2-bromo-6-tert-butylxanthen-9-one?
The canonical SMILES for 2-bromo-6-tert-butylxanthen-9-one is CC(C)(C)c1ccc2c(=O)c3cc(Br)ccc3oc2c1.
What is the InChIKey of 2-bromo-6-tert-butylxanthen-9-one?
The InChIKey is OWSFHAZHUVPNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-17(2,3)10-4-6-12-15(8-10)20-14-7-5-11(18)9-13(14)16(12)19/h4-9H,1-3H3.
What are the key properties of 2-bromo-6-tert-butylxanthen-9-one?
2-bromo-6-tert-butylxanthen-9-one has a molecular weight of 331.21 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-tert-butylxanthen-9-one is sourced from PubChem (CID 146176297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).