8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

C14H16BrNO2 — CID 113422785

IUPAC8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCC(Br)C(=O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C14H16BrNO2/c1-2-12(15)13(17)10-6-5-9-4-3-7-16-14(18)11(9)8-10/h5-6,8,12H,2-4,7H2,1H3,(H,16,18)
InChIKeyMCOBSAPEWMFLPP-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.72
Rot. Bonds3

About 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 113422785) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID113422785
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCC(Br)C(=O)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C14H16BrNO2/c1-2-12(15)13(17)10-6-5-9-4-3-7-16-14(18)11(9)8-10/h5-6,8,12H,2-4,7H2,1H3,(H,16,18)
InChIKeyMCOBSAPEWMFLPP-UHFFFAOYSA-N
XLogP2.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 113422794
8-(2-methylpentanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525386
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
7-(2-propylpentanoyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 82984569
8-(1-methylcyclohexanecarbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 106826671
5-oxo-5-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)pentanoic acid
CID 104525529
8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 107960163
2-bromo-1-(9H-fluoren-3-yl)butan-1-one
CID 55182930
8-(5-methylthiophene-2-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525377
8-(2-chlorobenzoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525367
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484

Frequently Asked Questions

What is the IUPAC name of 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 113422785) is 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is CCC(Br)C(=O)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is MCOBSAPEWMFLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-12(15)13(17)10-6-5-9-4-3-7-16-14(18)11(9)8-10/h5-6,8,12H,2-4,7H2,1H3,(H,16,18).
What are the key properties of 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 310.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 113422785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).