6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one

C14H13BrO3 — CID 102156895

IUPAC6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1cc2cc(Br)c(O)cc2oc1=O
InChIInChI=1S/C14H13BrO3/c1-8(2)3-4-9-5-10-6-11(15)12(16)7-13(10)18-14(9)17/h3,5-7,16H,4H2,1-2H3
InChIKeyTXWHOQIJGGIZDD-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.77
Rot. Bonds2

About 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one

6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one (PubChem CID 102156895) has the molecular formula C14H13BrO3 and a molecular weight of 309.16 g/mol. Its IUPAC name is 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
PubChem CID102156895
Molecular FormulaC14H13BrO3
Molecular Weight309.16 g/mol
Exact Mass308.00
IUPAC Name6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1cc2cc(Br)c(O)cc2oc1=O
InChIInChI=1S/C14H13BrO3/c1-8(2)3-4-9-5-10-6-11(15)12(16)7-13(10)18-14(9)17/h3,5-7,16H,4H2,1-2H3
InChIKeyTXWHOQIJGGIZDD-UHFFFAOYSA-N
XLogP3.77
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
The IUPAC name of 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one (CID 102156895) is 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one.
What is the SMILES notation for 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
The canonical SMILES for 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one is CC(C)=CCc1cc2cc(Br)c(O)cc2oc1=O.
What is the InChIKey of 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
The InChIKey is TXWHOQIJGGIZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3/c1-8(2)3-4-9-5-10-6-11(15)12(16)7-13(10)18-14(9)17/h3,5-7,16H,4H2,1-2H3.
What are the key properties of 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one has a molecular weight of 309.16 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one is sourced from PubChem (CID 102156895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).