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

C12H14ClNO — CID 104526384

IUPAC8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCC(Cl)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C12H14ClNO/c1-8(13)10-5-4-9-3-2-6-14-12(15)11(9)7-10/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChIKeyZHVAOELEHFQRSI-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.66
Rot. Bonds1

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

8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526384) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526384
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCC(Cl)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C12H14ClNO/c1-8(13)10-5-4-9-3-2-6-14-12(15)11(9)7-10/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChIKeyZHVAOELEHFQRSI-UHFFFAOYSA-N
XLogP2.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526441
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525742
8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526177
8-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526188
8-(2,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 113422794
8-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525589
7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 103165904

Frequently Asked Questions

What is the IUPAC name of 8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526384) is 8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is CC(Cl)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is ZHVAOELEHFQRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-8(13)10-5-4-9-3-2-6-14-12(15)11(9)7-10/h4-5,7-8H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 223.70 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).