7-bromospiro[3H-chromene-2,4'-oxane]-4-one

C13H13BrO3 — CID 59898676

IUPAC7-bromospiro[3H-chromene-2,4'-oxane]-4-one
SMILESO=C1CC2(CCOCC2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H13BrO3/c14-9-1-2-10-11(15)8-13(17-12(10)7-9)3-5-16-6-4-13/h1-2,7H,3-6,8H2
InChIKeyPFWKHMUYGITBLO-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.96
Rot. Bonds

About 7-bromospiro[3H-chromene-2,4'-oxane]-4-one

7-bromospiro[3H-chromene-2,4'-oxane]-4-one (PubChem CID 59898676) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 7-bromospiro[3H-chromene-2,4'-oxane]-4-one.

Molecular Properties

Compound Name7-bromospiro[3H-chromene-2,4'-oxane]-4-one
PubChem CID59898676
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name7-bromospiro[3H-chromene-2,4'-oxane]-4-one
SMILESO=C1CC2(CCOCC2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H13BrO3/c14-9-1-2-10-11(15)8-13(17-12(10)7-9)3-5-16-6-4-13/h1-2,7H,3-6,8H2
InChIKeyPFWKHMUYGITBLO-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromospiro[3H-chromene-2,4'-oxane]-4-one?
The IUPAC name of 7-bromospiro[3H-chromene-2,4'-oxane]-4-one (CID 59898676) is 7-bromospiro[3H-chromene-2,4'-oxane]-4-one.
What is the SMILES notation for 7-bromospiro[3H-chromene-2,4'-oxane]-4-one?
The canonical SMILES for 7-bromospiro[3H-chromene-2,4'-oxane]-4-one is O=C1CC2(CCOCC2)Oc2cc(Br)ccc21.
What is the InChIKey of 7-bromospiro[3H-chromene-2,4'-oxane]-4-one?
The InChIKey is PFWKHMUYGITBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c14-9-1-2-10-11(15)8-13(17-12(10)7-9)3-5-16-6-4-13/h1-2,7H,3-6,8H2.
What are the key properties of 7-bromospiro[3H-chromene-2,4'-oxane]-4-one?
7-bromospiro[3H-chromene-2,4'-oxane]-4-one has a molecular weight of 297.15 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromospiro[3H-chromene-2,4'-oxane]-4-one is sourced from PubChem (CID 59898676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).