7-[(E)-4-bromobut-2-enoxy]chromen-2-one

C13H11BrO3 — CID 58205921

IUPAC7-[(E)-4-bromobut-2-enoxy]chromen-2-one
SMILESO=c1ccc2ccc(OC/C=C/CBr)cc2o1
InChIInChI=1S/C13H11BrO3/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)17-12(10)9-11/h1-6,9H,7-8H2/b2-1+
InChIKeyJGWZEOMWRVERGM-OWOJBTEDSA-N
MW295.13 g/mol
LogP3.12
Rot. Bonds4

About 7-[(E)-4-bromobut-2-enoxy]chromen-2-one

7-[(E)-4-bromobut-2-enoxy]chromen-2-one (PubChem CID 58205921) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 7-[(E)-4-bromobut-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(E)-4-bromobut-2-enoxy]chromen-2-one
PubChem CID58205921
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name7-[(E)-4-bromobut-2-enoxy]chromen-2-one
SMILESO=c1ccc2ccc(OC/C=C/CBr)cc2o1
InChIInChI=1S/C13H11BrO3/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)17-12(10)9-11/h1-6,9H,7-8H2/b2-1+
InChIKeyJGWZEOMWRVERGM-OWOJBTEDSA-N
XLogP3.12
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Umbelliferone
CID 5281426
Auraptene
CID 1550607
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CID 10748
4,7-Dihydroxycoumarin
CID 54679630
Precocene I
CID 28619
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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-4-bromobut-2-enoxy]chromen-2-one?
The IUPAC name of 7-[(E)-4-bromobut-2-enoxy]chromen-2-one (CID 58205921) is 7-[(E)-4-bromobut-2-enoxy]chromen-2-one.
What is the SMILES notation for 7-[(E)-4-bromobut-2-enoxy]chromen-2-one?
The canonical SMILES for 7-[(E)-4-bromobut-2-enoxy]chromen-2-one is O=c1ccc2ccc(OC/C=C/CBr)cc2o1.
What is the InChIKey of 7-[(E)-4-bromobut-2-enoxy]chromen-2-one?
The InChIKey is JGWZEOMWRVERGM-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H11BrO3/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)17-12(10)9-11/h1-6,9H,7-8H2/b2-1+.
What are the key properties of 7-[(E)-4-bromobut-2-enoxy]chromen-2-one?
7-[(E)-4-bromobut-2-enoxy]chromen-2-one has a molecular weight of 295.13 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-4-bromobut-2-enoxy]chromen-2-one is sourced from PubChem (CID 58205921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).