2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one

C13H16BrNO — CID 107905314

IUPAC2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C13H16BrNO/c1-10(14)13(16)15-8-6-11-4-2-3-5-12(11)7-9-15/h2-5,10H,6-9H2,1H3
InChIKeyNXFJAUIMUDFQCY-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.40
Rot. Bonds1

About 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one

2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one (PubChem CID 107905314) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
PubChem CID107905314
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C13H16BrNO/c1-10(14)13(16)15-8-6-11-4-2-3-5-12(11)7-9-15/h2-5,10H,6-9H2,1H3
InChIKeyNXFJAUIMUDFQCY-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 103515726
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
N'-hydroxy-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)butanimidamide
CID 77037194
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
N,N-diethyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 113237086
2-propan-2-yloxy-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 112691124
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 56819927
2-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 757446
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one (CID 107905314) is 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one is CC(Br)C(=O)N1CCc2ccccc2CC1.
What is the InChIKey of 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
The InChIKey is NXFJAUIMUDFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10(14)13(16)15-8-6-11-4-2-3-5-12(11)7-9-15/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one?
2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one has a molecular weight of 282.18 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one is sourced from PubChem (CID 107905314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).