4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one

C14H15BrN2O4 — CID 146095820

IUPAC4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one
SMILESCC(C)c1noc(=O)n1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H15BrN2O4/c1-8(2)13-16-21-14(18)17(13)7-9-5-11-12(6-10(9)15)20-4-3-19-11/h5-6,8H,3-4,7H2,1-2H3
InChIKeyLTFWGRDEZBEYNT-UHFFFAOYSA-N
MW355.19 g/mol
LogP2.54
Rot. Bonds3

About 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one

4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 146095820) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one
PubChem CID146095820
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one
SMILESCC(C)c1noc(=O)n1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H15BrN2O4/c1-8(2)13-16-21-14(18)17(13)7-9-5-11-12(6-10(9)15)20-4-3-19-11/h5-6,8H,3-4,7H2,1-2H3
InChIKeyLTFWGRDEZBEYNT-UHFFFAOYSA-N
XLogP2.54
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one (CID 146095820) is 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one is CC(C)c1noc(=O)n1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is LTFWGRDEZBEYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-8(2)13-16-21-14(18)17(13)7-9-5-11-12(6-10(9)15)20-4-3-19-11/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one?
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 355.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-propan-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 146095820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).