2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

C12H14BrNO2 — CID 107904804

IUPAC2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C12H14BrNO2/c1-9(13)12(15)14-6-7-16-11-5-3-2-4-10(11)8-14/h2-5,9H,6-8H2,1H3
InChIKeyBXNVZAAYGDYWSW-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.19
Rot. Bonds1

About 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (PubChem CID 107904804) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
PubChem CID107904804
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C12H14BrNO2/c1-9(13)12(15)14-6-7-16-11-5-3-2-4-10(11)8-14/h2-5,9H,6-8H2,1H3
InChIKeyBXNVZAAYGDYWSW-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 63190674
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908
2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107905314
(2R)-2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 129495142
(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 113226277
(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 77054123

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (CID 107904804) is 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is CC(Br)C(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The InChIKey is BXNVZAAYGDYWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-9(13)12(15)14-6-7-16-11-5-3-2-4-10(11)8-14/h2-5,9H,6-8H2,1H3.
What are the key properties of 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one has a molecular weight of 284.15 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is sourced from PubChem (CID 107904804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).