1-benzo[d][1]benzazepin-5-yl-2-chloroethanone

C16H12ClNO — CID 70241947

IUPAC1-benzo[d][1]benzazepin-5-yl-2-chloroethanone
SMILESO=C(CCl)N1C=Cc2ccccc2-c2ccccc21
InChIInChI=1S/C16H12ClNO/c17-11-16(19)18-10-9-12-5-1-2-6-13(12)14-7-3-4-8-15(14)18/h1-10H,11H2
InChIKeyCCBWKBZDELOFHN-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.91
Rot. Bonds1

About 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone

1-benzo[d][1]benzazepin-5-yl-2-chloroethanone (PubChem CID 70241947) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone.

Molecular Properties

Compound Name1-benzo[d][1]benzazepin-5-yl-2-chloroethanone
PubChem CID70241947
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name1-benzo[d][1]benzazepin-5-yl-2-chloroethanone
SMILESO=C(CCl)N1C=Cc2ccccc2-c2ccccc21
InChIInChI=1S/C16H12ClNO/c17-11-16(19)18-10-9-12-5-1-2-6-13(12)14-7-3-4-8-15(14)18/h1-10H,11H2
InChIKeyCCBWKBZDELOFHN-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone?
The IUPAC name of 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone (CID 70241947) is 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone.
What is the SMILES notation for 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone?
The canonical SMILES for 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone is O=C(CCl)N1C=Cc2ccccc2-c2ccccc21.
What is the InChIKey of 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone?
The InChIKey is CCBWKBZDELOFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c17-11-16(19)18-10-9-12-5-1-2-6-13(12)14-7-3-4-8-15(14)18/h1-10H,11H2.
What are the key properties of 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone?
1-benzo[d][1]benzazepin-5-yl-2-chloroethanone has a molecular weight of 269.73 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[d][1]benzazepin-5-yl-2-chloroethanone is sourced from PubChem (CID 70241947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).