7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one

C12H14BrNO2 — CID 53335545

IUPAC7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one
SMILESCC(C)N1Cc2cc(Br)ccc2OCC1=O
InChIInChI=1S/C12H14BrNO2/c1-8(2)14-6-9-5-10(13)3-4-11(9)16-7-12(14)15/h3-5,8H,6-7H2,1-2H3
InChIKeyBWXGEXTXEKGNCL-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.58
Rot. Bonds1

About 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one

7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one (PubChem CID 53335545) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one
PubChem CID53335545
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one
SMILESCC(C)N1Cc2cc(Br)ccc2OCC1=O
InChIInChI=1S/C12H14BrNO2/c1-8(2)14-6-9-5-10(13)3-4-11(9)16-7-12(14)15/h3-5,8H,6-7H2,1-2H3
InChIKeyBWXGEXTXEKGNCL-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one (CID 53335545) is 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one is CC(C)N1Cc2cc(Br)ccc2OCC1=O.
What is the InChIKey of 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one?
The InChIKey is BWXGEXTXEKGNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8(2)14-6-9-5-10(13)3-4-11(9)16-7-12(14)15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one?
7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one has a molecular weight of 284.15 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53335545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).