6-bromo-2,2,8-trimethyl-3H-chromen-4-one

C12H13BrO2 — CID 64696216

IUPAC6-bromo-2,2,8-trimethyl-3H-chromen-4-one
SMILESCc1cc(Br)cc2c1OC(C)(C)CC2=O
InChIInChI=1S/C12H13BrO2/c1-7-4-8(13)5-9-10(14)6-12(2,3)15-11(7)9/h4-5H,6H2,1-3H3
InChIKeyBSPVSYSUTWLHJH-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.50
Rot. Bonds

About 6-bromo-2,2,8-trimethyl-3H-chromen-4-one

6-bromo-2,2,8-trimethyl-3H-chromen-4-one (PubChem CID 64696216) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 6-bromo-2,2,8-trimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-bromo-2,2,8-trimethyl-3H-chromen-4-one
PubChem CID64696216
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name6-bromo-2,2,8-trimethyl-3H-chromen-4-one
SMILESCc1cc(Br)cc2c1OC(C)(C)CC2=O
InChIInChI=1S/C12H13BrO2/c1-7-4-8(13)5-9-10(14)6-12(2,3)15-11(7)9/h4-5H,6H2,1-3H3
InChIKeyBSPVSYSUTWLHJH-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2,8-trimethyl-3H-chromen-4-one?
The IUPAC name of 6-bromo-2,2,8-trimethyl-3H-chromen-4-one (CID 64696216) is 6-bromo-2,2,8-trimethyl-3H-chromen-4-one.
What is the SMILES notation for 6-bromo-2,2,8-trimethyl-3H-chromen-4-one?
The canonical SMILES for 6-bromo-2,2,8-trimethyl-3H-chromen-4-one is Cc1cc(Br)cc2c1OC(C)(C)CC2=O.
What is the InChIKey of 6-bromo-2,2,8-trimethyl-3H-chromen-4-one?
The InChIKey is BSPVSYSUTWLHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-7-4-8(13)5-9-10(14)6-12(2,3)15-11(7)9/h4-5H,6H2,1-3H3.
What are the key properties of 6-bromo-2,2,8-trimethyl-3H-chromen-4-one?
6-bromo-2,2,8-trimethyl-3H-chromen-4-one has a molecular weight of 269.14 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2,8-trimethyl-3H-chromen-4-one is sourced from PubChem (CID 64696216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).