6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one

C17H11BrO4 — CID 984016

IUPAC6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
SMILESO=c1cc(-c2ccc3c(c2)OCCO3)oc2ccc(Br)cc12
InChIInChI=1S/C17H11BrO4/c18-11-2-4-14-12(8-11)13(19)9-16(22-14)10-1-3-15-17(7-10)21-6-5-20-15/h1-4,7-9H,5-6H2
InChIKeyHMRGZLZNKJGIES-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.99
Rot. Bonds1

About 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one

6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one (PubChem CID 984016) has the molecular formula C17H11BrO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
PubChem CID984016
Molecular FormulaC17H11BrO4
Molecular Weight359.18 g/mol
Exact Mass357.98
IUPAC Name6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
SMILESO=c1cc(-c2ccc3c(c2)OCCO3)oc2ccc(Br)cc12
InChIInChI=1S/C17H11BrO4/c18-11-2-4-14-12(8-11)13(19)9-16(22-14)10-1-3-15-17(7-10)21-6-5-20-15/h1-4,7-9H,5-6H2
InChIKeyHMRGZLZNKJGIES-UHFFFAOYSA-N
XLogP3.99
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one?
The IUPAC name of 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one (CID 984016) is 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one.
What is the SMILES notation for 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one?
The canonical SMILES for 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one is O=c1cc(-c2ccc3c(c2)OCCO3)oc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one?
The InChIKey is HMRGZLZNKJGIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO4/c18-11-2-4-14-12(8-11)13(19)9-16(22-14)10-1-3-15-17(7-10)21-6-5-20-15/h1-4,7-9H,5-6H2.
What are the key properties of 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one?
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one has a molecular weight of 359.18 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one is sourced from PubChem (CID 984016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).