1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone

C16H14ClNO — CID 24820259

IUPAC1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone
SMILESCC(=O)C1=CC2=C(Cl)C=CCC2Nc2ccccc21
InChIInChI=1S/C16H14ClNO/c1-10(19)12-9-13-14(17)6-4-8-16(13)18-15-7-3-2-5-11(12)15/h2-7,9,16,18H,8H2,1H3
InChIKeyPZRASHURNWJTIN-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.91
Rot. Bonds1

About 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone

1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone (PubChem CID 24820259) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone
PubChem CID24820259
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone
SMILESCC(=O)C1=CC2=C(Cl)C=CCC2Nc2ccccc21
InChIInChI=1S/C16H14ClNO/c1-10(19)12-9-13-14(17)6-4-8-16(13)18-15-7-3-2-5-11(12)15/h2-7,9,16,18H,8H2,1H3
InChIKeyPZRASHURNWJTIN-UHFFFAOYSA-N
XLogP3.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)ethanone
CID 121005219
biphenylene;propan-2-one
CID 174440223
(2S)-4-chloro-2-methyl-1,2-dihydroquinazoline;cyclopropane;ethane
CID 142165032
(2R)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 86312786
2,3,9,9a-tetrahydro-1H-carbazole-3-carboxylic acid
CID 69163399
biphenylene;2-methylprop-2-enoic acid
CID 174864090
(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
CID 135829360
1-(11H-benzo[b][1]benzazepin-5-yl)-2-chloroethanone
CID 163198651
2-(3-chloro-4-hydroxyphenyl)-2,3-dihydro-1H-quinolin-4-one
CID 110539671
4-(2-acetylphenyl)-2-cyclohexyl-1H-imidazole-5-carbaldehyde
CID 155354592
2-chloro-6-cyclopentylbenzoyl chloride
CID 90041864
2-phenyl-2,3-dihydro-1H-pyridin-6-one
CID 10035072

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone?
The IUPAC name of 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone (CID 24820259) is 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone?
The canonical SMILES for 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone is CC(=O)C1=CC2=C(Cl)C=CCC2Nc2ccccc21.
What is the InChIKey of 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone?
The InChIKey is PZRASHURNWJTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-10(19)12-9-13-14(17)6-4-8-16(13)18-15-7-3-2-5-11(12)15/h2-7,9,16,18H,8H2,1H3.
What are the key properties of 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone?
1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone has a molecular weight of 271.75 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-11,11a-dihydro-1H-benzo[b][1]benzazepin-6-yl)ethanone is sourced from PubChem (CID 24820259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).