5-bromo-4,4,7-trimethyl-3H-chromen-2-one

C12H13BrO2 — CID 168825992

IUPAC5-bromo-4,4,7-trimethyl-3H-chromen-2-one
SMILESCc1cc(Br)c2c(c1)OC(=O)CC2(C)C
InChIInChI=1S/C12H13BrO2/c1-7-4-8(13)11-9(5-7)15-10(14)6-12(11,2)3/h4-5H,6H2,1-3H3
InChIKeyJQFTVFOTXOKXFO-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.34
Rot. Bonds

About 5-bromo-4,4,7-trimethyl-3H-chromen-2-one

5-bromo-4,4,7-trimethyl-3H-chromen-2-one (PubChem CID 168825992) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 5-bromo-4,4,7-trimethyl-3H-chromen-2-one.

Molecular Properties

Compound Name5-bromo-4,4,7-trimethyl-3H-chromen-2-one
PubChem CID168825992
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name5-bromo-4,4,7-trimethyl-3H-chromen-2-one
SMILESCc1cc(Br)c2c(c1)OC(=O)CC2(C)C
InChIInChI=1S/C12H13BrO2/c1-7-4-8(13)11-9(5-7)15-10(14)6-12(11,2)3/h4-5H,6H2,1-3H3
InChIKeyJQFTVFOTXOKXFO-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,4,7-trimethyl-3H-chromen-2-one?
The IUPAC name of 5-bromo-4,4,7-trimethyl-3H-chromen-2-one (CID 168825992) is 5-bromo-4,4,7-trimethyl-3H-chromen-2-one.
What is the SMILES notation for 5-bromo-4,4,7-trimethyl-3H-chromen-2-one?
The canonical SMILES for 5-bromo-4,4,7-trimethyl-3H-chromen-2-one is Cc1cc(Br)c2c(c1)OC(=O)CC2(C)C.
What is the InChIKey of 5-bromo-4,4,7-trimethyl-3H-chromen-2-one?
The InChIKey is JQFTVFOTXOKXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-7-4-8(13)11-9(5-7)15-10(14)6-12(11,2)3/h4-5H,6H2,1-3H3.
What are the key properties of 5-bromo-4,4,7-trimethyl-3H-chromen-2-one?
5-bromo-4,4,7-trimethyl-3H-chromen-2-one has a molecular weight of 269.14 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,4,7-trimethyl-3H-chromen-2-one is sourced from PubChem (CID 168825992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).