8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one

C13H14BrNO3 — CID 175168023

IUPAC8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one
SMILESO=C1NCC2(CCOCC2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO3/c14-9-1-2-10-11(7-9)18-13(8-15-12(10)16)3-5-17-6-4-13/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyVWVHZTTWOFGDSB-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.12
Rot. Bonds

About 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one

8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one (PubChem CID 175168023) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one.

Molecular Properties

Compound Name8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one
PubChem CID175168023
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one
SMILESO=C1NCC2(CCOCC2)Oc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO3/c14-9-1-2-10-11(7-9)18-13(8-15-12(10)16)3-5-17-6-4-13/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyVWVHZTTWOFGDSB-UHFFFAOYSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one?
The IUPAC name of 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one (CID 175168023) is 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one.
What is the SMILES notation for 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one?
The canonical SMILES for 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one is O=C1NCC2(CCOCC2)Oc2cc(Br)ccc21.
What is the InChIKey of 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one?
The InChIKey is VWVHZTTWOFGDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-9-1-2-10-11(7-9)18-13(8-15-12(10)16)3-5-17-6-4-13/h1-2,7H,3-6,8H2,(H,15,16).
What are the key properties of 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one?
8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one has a molecular weight of 312.16 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one is sourced from PubChem (CID 175168023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).