6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one

C13H11BrO3 — CID 175362887

IUPAC6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one
SMILESO=c1cc([C@@H]2CCCO2)oc2ccc(Br)cc12
InChIInChI=1S/C13H11BrO3/c14-8-3-4-11-9(6-8)10(15)7-13(17-11)12-2-1-5-16-12/h3-4,6-7,12H,1-2,5H2/t12-/m0/s1
InChIKeyULRFEDYIFIYECK-LBPRGKRZSA-N
MW295.13 g/mol
LogP3.41
Rot. Bonds1

About 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one

6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one (PubChem CID 175362887) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one
PubChem CID175362887
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one
SMILESO=c1cc([C@@H]2CCCO2)oc2ccc(Br)cc12
InChIInChI=1S/C13H11BrO3/c14-8-3-4-11-9(6-8)10(15)7-13(17-11)12-2-1-5-16-12/h3-4,6-7,12H,1-2,5H2/t12-/m0/s1
InChIKeyULRFEDYIFIYECK-LBPRGKRZSA-N
XLogP3.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one?
The IUPAC name of 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one (CID 175362887) is 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one.
What is the SMILES notation for 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one?
The canonical SMILES for 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one is O=c1cc([C@@H]2CCCO2)oc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one?
The InChIKey is ULRFEDYIFIYECK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H11BrO3/c14-8-3-4-11-9(6-8)10(15)7-13(17-11)12-2-1-5-16-12/h3-4,6-7,12H,1-2,5H2/t12-/m0/s1.
What are the key properties of 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one?
6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one has a molecular weight of 295.13 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2S)-oxolan-2-yl]chromen-4-one is sourced from PubChem (CID 175362887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).