7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C13H16BrNO2 — CID 104526654

IUPAC7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCC(C)C(Br)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C13H16BrNO2/c1-8(2)12(14)9-3-4-11-10(7-9)13(16)15-5-6-17-11/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,16)
InChIKeyHNDBMPHYISDANK-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.90
Rot. Bonds2

About 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526654) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526654
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCC(C)C(Br)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C13H16BrNO2/c1-8(2)12(14)9-3-4-11-10(7-9)13(16)15-5-6-17-11/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,16)
InChIKeyHNDBMPHYISDANK-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526654) is 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CC(C)C(Br)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is HNDBMPHYISDANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8(2)12(14)9-3-4-11-10(7-9)13(16)15-5-6-17-11/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 298.18 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).