2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone

C17H16ClNO — CID 125472514

IUPAC2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
SMILESO=C(CCl)N1Cc2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16ClNO/c18-11-17(20)19-12-15-7-2-1-5-13(15)9-10-14-6-3-4-8-16(14)19/h1-8H,9-12H2
InChIKeyIJZNGRNZBRDVLB-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.56
Rot. Bonds1

About 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone

2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone (PubChem CID 125472514) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
PubChem CID125472514
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
SMILESO=C(CCl)N1Cc2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16ClNO/c18-11-17(20)19-12-15-7-2-1-5-13(15)9-10-14-6-3-4-8-16(14)19/h1-8H,9-12H2
InChIKeyIJZNGRNZBRDVLB-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.56
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 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone?
The IUPAC name of 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone (CID 125472514) is 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone?
The canonical SMILES for 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone is O=C(CCl)N1Cc2ccccc2CCc2ccccc21.
What is the InChIKey of 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone?
The InChIKey is IJZNGRNZBRDVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-11-17(20)19-12-15-7-2-1-5-13(15)9-10-14-6-3-4-8-16(14)19/h1-8H,9-12H2.
What are the key properties of 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone?
2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone has a molecular weight of 285.77 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone is sourced from PubChem (CID 125472514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).