1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone

C16H12ClNO — CID 163198651

IUPAC1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone
SMILESO=C(CCl)C1=Cc2ccccc2Nc2ccccc21
InChIInChI=1S/C16H12ClNO/c17-10-16(19)13-9-11-5-1-3-7-14(11)18-15-8-4-2-6-12(13)15/h1-9,18H,10H2
InChIKeyGDDZVPLCTNJVIB-UHFFFAOYSA-N
MW269.73 g/mol
LogP4.09
Rot. Bonds2

About 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone

1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone (PubChem CID 163198651) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone
PubChem CID163198651
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone
SMILESO=C(CCl)C1=Cc2ccccc2Nc2ccccc21
InChIInChI=1S/C16H12ClNO/c17-10-16(19)13-9-11-5-1-3-7-14(11)18-15-8-4-2-6-12(13)15/h1-9,18H,10H2
InChIKeyGDDZVPLCTNJVIB-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(methoxymethyl)-11H-benzo[b][1]benzazepine
CID 143075196
N,N-dimethyl-11H-benzo[b][1]benzazepin-5-amine
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5-(1H-pyrrol-2-yl)-11H-benzo[b][1]benzazepine
CID 11777285
bicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboxamide
CID 45084239
2-chloro-1-(2-methyl-1H-isoquinolin-4-yl)ethanone
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CID 15208855
N-[3-(2-phenyl-1H-1,2-benzazaborinin-3-yl)propyl]acetamide
CID 162407057
(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 5378858
2-chloro-1-phenylethanone;6-fluorobicyclo[3.1.0]hexa-1(6),2,4-triene
CID 21408998
copper;1H-indole-2,3-dione
CID 70626411
1,4-diphenylbenzene;1H-indole-2,3-dione
CID 175350104

Frequently Asked Questions

What is the IUPAC name of 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone?
The IUPAC name of 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone (CID 163198651) is 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone.
What is the SMILES notation for 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone?
The canonical SMILES for 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone is O=C(CCl)C1=Cc2ccccc2Nc2ccccc21.
What is the InChIKey of 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone?
The InChIKey is GDDZVPLCTNJVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c17-10-16(19)13-9-11-5-1-3-7-14(11)18-15-8-4-2-6-12(13)15/h1-9,18H,10H2.
What are the key properties of 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone?
1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone has a molecular weight of 269.73 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone is sourced from PubChem (CID 163198651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).