5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione

C15H11BrO5 — CID 57397569

IUPAC5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
SMILESCOC1=CC2(Oc3ccc(Br)cc3C2=O)C(OC)=CC1=O
InChIInChI=1S/C15H11BrO5/c1-19-12-7-15(13(20-2)6-10(12)17)14(18)9-5-8(16)3-4-11(9)21-15/h3-7H,1-2H3
InChIKeyCXGGBCHGNGPNHZ-UHFFFAOYSA-N
MW351.15 g/mol
LogP2.41
Rot. Bonds2

About 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione

5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione (PubChem CID 57397569) has the molecular formula C15H11BrO5 and a molecular weight of 351.15 g/mol. Its IUPAC name is 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione.

Molecular Properties

Compound Name5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
PubChem CID57397569
Molecular FormulaC15H11BrO5
Molecular Weight351.15 g/mol
Exact Mass349.98
IUPAC Name5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
SMILESCOC1=CC2(Oc3ccc(Br)cc3C2=O)C(OC)=CC1=O
InChIInChI=1S/C15H11BrO5/c1-19-12-7-15(13(20-2)6-10(12)17)14(18)9-5-8(16)3-4-11(9)21-15/h3-7H,1-2H3
InChIKeyCXGGBCHGNGPNHZ-UHFFFAOYSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione?
The IUPAC name of 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione (CID 57397569) is 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione.
What is the SMILES notation for 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione?
The canonical SMILES for 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione is COC1=CC2(Oc3ccc(Br)cc3C2=O)C(OC)=CC1=O.
What is the InChIKey of 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione?
The InChIKey is CXGGBCHGNGPNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO5/c1-19-12-7-15(13(20-2)6-10(12)17)14(18)9-5-8(16)3-4-11(9)21-15/h3-7H,1-2H3.
What are the key properties of 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione?
5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione has a molecular weight of 351.15 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2',5'-dimethoxyspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione is sourced from PubChem (CID 57397569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).