6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one

C13H15BrO3 — CID 22490922

IUPAC6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one
SMILESCCOc1cc2c(cc1Br)C(=O)CC(C)(C)O2
InChIInChI=1S/C13H15BrO3/c1-4-16-12-6-11-8(5-9(12)14)10(15)7-13(2,3)17-11/h5-6H,4,7H2,1-3H3
InChIKeyUVUPHVKOETXQOZ-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.59
Rot. Bonds2

About 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one

6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one (PubChem CID 22490922) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one
PubChem CID22490922
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one
SMILESCCOc1cc2c(cc1Br)C(=O)CC(C)(C)O2
InChIInChI=1S/C13H15BrO3/c1-4-16-12-6-11-8(5-9(12)14)10(15)7-13(2,3)17-11/h5-6H,4,7H2,1-3H3
InChIKeyUVUPHVKOETXQOZ-UHFFFAOYSA-N
XLogP3.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one (CID 22490922) is 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one is CCOc1cc2c(cc1Br)C(=O)CC(C)(C)O2.
What is the InChIKey of 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is UVUPHVKOETXQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-4-16-12-6-11-8(5-9(12)14)10(15)7-13(2,3)17-11/h5-6H,4,7H2,1-3H3.
What are the key properties of 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one?
6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 299.16 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-ethoxy-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 22490922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).