5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one

C13H14BrNO2 — CID 171798154

IUPAC5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one
SMILESCN1C(=O)c2ccc(Br)cc2C12CCOCC2
InChIInChI=1S/C13H14BrNO2/c1-15-12(16)10-3-2-9(14)8-11(10)13(15)4-6-17-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyHIARLLRIYBKRRC-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.54
Rot. Bonds

About 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one

5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one (PubChem CID 171798154) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one.

Molecular Properties

Compound Name5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one
PubChem CID171798154
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one
SMILESCN1C(=O)c2ccc(Br)cc2C12CCOCC2
InChIInChI=1S/C13H14BrNO2/c1-15-12(16)10-3-2-9(14)8-11(10)13(15)4-6-17-7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyHIARLLRIYBKRRC-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one?
The IUPAC name of 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one (CID 171798154) is 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one.
What is the SMILES notation for 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one?
The canonical SMILES for 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one is CN1C(=O)c2ccc(Br)cc2C12CCOCC2.
What is the InChIKey of 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one?
The InChIKey is HIARLLRIYBKRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-15-12(16)10-3-2-9(14)8-11(10)13(15)4-6-17-7-5-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one?
5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one has a molecular weight of 296.16 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one is sourced from PubChem (CID 171798154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).