1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone

C17H14BrNO — CID 86070768

IUPAC1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone
SMILESCC(=O)N1Cc2ccc(Br)cc2C=Cc2ccccc21
InChIInChI=1S/C17H14BrNO/c1-12(20)19-11-15-8-9-16(18)10-14(15)7-6-13-4-2-3-5-17(13)19/h2-10H,11H2,1H3
InChIKeySDKGLNWHLIBCRZ-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.49
Rot. Bonds

About 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone

1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone (PubChem CID 86070768) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone.

Molecular Properties

Compound Name1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone
PubChem CID86070768
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone
SMILESCC(=O)N1Cc2ccc(Br)cc2C=Cc2ccccc21
InChIInChI=1S/C17H14BrNO/c1-12(20)19-11-15-8-9-16(18)10-14(15)7-6-13-4-2-3-5-17(13)19/h2-10H,11H2,1H3
InChIKeySDKGLNWHLIBCRZ-UHFFFAOYSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone?
The IUPAC name of 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone (CID 86070768) is 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone.
What is the SMILES notation for 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone?
The canonical SMILES for 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone is CC(=O)N1Cc2ccc(Br)cc2C=Cc2ccccc21.
What is the InChIKey of 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone?
The InChIKey is SDKGLNWHLIBCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-12(20)19-11-15-8-9-16(18)10-14(15)7-6-13-4-2-3-5-17(13)19/h2-10H,11H2,1H3.
What are the key properties of 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone?
1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone has a molecular weight of 328.21 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone is sourced from PubChem (CID 86070768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).