8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

C10H10BrNO2 — CID 83853392

IUPAC8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2cc(Br)ccc2C1=O
InChIInChI=1S/C10H10BrNO2/c1-12-4-5-14-9-6-7(11)2-3-8(9)10(12)13/h2-3,6H,4-5H2,1H3
InChIKeyFBIZQRRTHLGXRW-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.91
Rot. Bonds

About 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 83853392) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID83853392
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2cc(Br)ccc2C1=O
InChIInChI=1S/C10H10BrNO2/c1-12-4-5-14-9-6-7(11)2-3-8(9)10(12)13/h2-3,6H,4-5H2,1H3
InChIKeyFBIZQRRTHLGXRW-UHFFFAOYSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 83853392) is 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCOc2cc(Br)ccc2C1=O.
What is the InChIKey of 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FBIZQRRTHLGXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-12-4-5-14-9-6-7(11)2-3-8(9)10(12)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 256.10 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 83853392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).