6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one

C17H9BrO5 — CID 134839317

IUPAC6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
SMILESO=C1OC(c2c(O)c3cc(Br)ccc3oc2=O)c2ccccc21
InChIInChI=1S/C17H9BrO5/c18-8-5-6-12-11(7-8)14(19)13(17(21)22-12)15-9-3-1-2-4-10(9)16(20)23-15/h1-7,15,19H
InChIKeyKLQMPUQWRZHHCC-UHFFFAOYSA-N
MW373.16 g/mol
LogP3.52
Rot. Bonds1

About 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one

6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one (PubChem CID 134839317) has the molecular formula C17H9BrO5 and a molecular weight of 373.16 g/mol. Its IUPAC name is 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
PubChem CID134839317
Molecular FormulaC17H9BrO5
Molecular Weight373.16 g/mol
Exact Mass371.96
IUPAC Name6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
SMILESO=C1OC(c2c(O)c3cc(Br)ccc3oc2=O)c2ccccc21
InChIInChI=1S/C17H9BrO5/c18-8-5-6-12-11(7-8)14(19)13(17(21)22-12)15-9-3-1-2-4-10(9)16(20)23-15/h1-7,15,19H
InChIKeyKLQMPUQWRZHHCC-UHFFFAOYSA-N
XLogP3.52
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one?
The IUPAC name of 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one (CID 134839317) is 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one.
What is the SMILES notation for 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one?
The canonical SMILES for 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one is O=C1OC(c2c(O)c3cc(Br)ccc3oc2=O)c2ccccc21.
What is the InChIKey of 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one?
The InChIKey is KLQMPUQWRZHHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrO5/c18-8-5-6-12-11(7-8)14(19)13(17(21)22-12)15-9-3-1-2-4-10(9)16(20)23-15/h1-7,15,19H.
What are the key properties of 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one?
6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one has a molecular weight of 373.16 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-hydroxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one is sourced from PubChem (CID 134839317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).