2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride

C16H14ClNO — CID 4641379

IUPAC2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride
SMILESO=C(Cl)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C16H14ClNO/c17-16(19)11-18-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)18/h1-8H,9-11H2
InChIKeyFLSOCLLTWXMDJQ-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.69
Rot. Bonds2

About 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride

2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride (PubChem CID 4641379) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride.

Molecular Properties

Compound Name2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride
PubChem CID4641379
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride
SMILESO=C(Cl)CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C16H14ClNO/c17-16(19)11-18-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)18/h1-8H,9-11H2
InChIKeyFLSOCLLTWXMDJQ-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)-N'-hydroxybenzohydrazide
CID 118650708
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
1-(4-hydroxybutyl)-3,4-dihydroquinolin-2-one
CID 43509835
1-(2-chloroethyl)-3,4-dihydroquinolin-2-one
CID 12992360
1-ethyl-3,4-dihydroquinolin-2-one
CID 14580225
sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
CID 143402050
N'-hydroxy-2-(2-oxo-3,4-dihydroquinolin-1-yl)ethanimidamide
CID 141154790
2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
CID 125472514
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
2-methyl-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]propanoic acid
CID 119187860
1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732
1-[(2S)-2-hydroxypropyl]-3,4-dihydroquinolin-2-one
CID 103935304

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride?
The IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride (CID 4641379) is 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride.
What is the SMILES notation for 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride?
The canonical SMILES for 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride is O=C(Cl)CN1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride?
The InChIKey is FLSOCLLTWXMDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c17-16(19)11-18-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)18/h1-8H,9-11H2.
What are the key properties of 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride?
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride has a molecular weight of 271.75 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride is sourced from PubChem (CID 4641379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).