7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one

C13H13BrO3 — CID 114673038

IUPAC7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(C2CCOC2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H13BrO3/c14-9-1-2-10-11(15)6-12(17-13(10)5-9)8-3-4-16-7-8/h1-2,5,8,12H,3-4,6-7H2
InChIKeyJCVIEDYTCSEHPT-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.82
Rot. Bonds1

About 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one

7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one (PubChem CID 114673038) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one
PubChem CID114673038
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(C2CCOC2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H13BrO3/c14-9-1-2-10-11(15)6-12(17-13(10)5-9)8-3-4-16-7-8/h1-2,5,8,12H,3-4,6-7H2
InChIKeyJCVIEDYTCSEHPT-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one (CID 114673038) is 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one is O=C1CC(C2CCOC2)Oc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one?
The InChIKey is JCVIEDYTCSEHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c14-9-1-2-10-11(15)6-12(17-13(10)5-9)8-3-4-16-7-8/h1-2,5,8,12H,3-4,6-7H2.
What are the key properties of 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one?
7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one has a molecular weight of 297.15 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(oxolan-3-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114673038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).