4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one

C12H12BrNO3 — CID 64664716

IUPAC4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one
SMILESO=C1CC(c2cc(Br)c3c(c2)OCCCO3)N1
InChIInChI=1S/C12H12BrNO3/c13-8-4-7(9-6-11(15)14-9)5-10-12(8)17-3-1-2-16-10/h4-5,9H,1-3,6H2,(H,14,15)
InChIKeyHNBLBMKGXSQPMK-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.17
Rot. Bonds1

About 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one

4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one (PubChem CID 64664716) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one.

Molecular Properties

Compound Name4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one
PubChem CID64664716
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one
SMILESO=C1CC(c2cc(Br)c3c(c2)OCCCO3)N1
InChIInChI=1S/C12H12BrNO3/c13-8-4-7(9-6-11(15)14-9)5-10-12(8)17-3-1-2-16-10/h4-5,9H,1-3,6H2,(H,14,15)
InChIKeyHNBLBMKGXSQPMK-UHFFFAOYSA-N
XLogP2.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one?
The IUPAC name of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one (CID 64664716) is 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one.
What is the SMILES notation for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one?
The canonical SMILES for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one is O=C1CC(c2cc(Br)c3c(c2)OCCCO3)N1.
What is the InChIKey of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one?
The InChIKey is HNBLBMKGXSQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-8-4-7(9-6-11(15)14-9)5-10-12(8)17-3-1-2-16-10/h4-5,9H,1-3,6H2,(H,14,15).
What are the key properties of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one?
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one has a molecular weight of 298.14 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one is sourced from PubChem (CID 64664716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).