(11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one

C18H16BrNO — CID 22998968

IUPAC(11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one
SMILESCN1C(=O)c2ccccc2/C(=C\CCBr)c2ccccc21
InChIInChI=1S/C18H16BrNO/c1-20-17-11-5-4-8-15(17)13(10-6-12-19)14-7-2-3-9-16(14)18(20)21/h2-5,7-11H,6,12H2,1H3/b13-10+
InChIKeyLPLYOFLJAVFKAU-JLHYYAGUSA-N
MW342.24 g/mol
LogP4.49
Rot. Bonds2

About (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one

(11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one (PubChem CID 22998968) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one.

Molecular Properties

Compound Name(11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one
PubChem CID22998968
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name(11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one
SMILESCN1C(=O)c2ccccc2/C(=C\CCBr)c2ccccc21
InChIInChI=1S/C18H16BrNO/c1-20-17-11-5-4-8-15(17)13(10-6-12-19)14-7-2-3-9-16(14)18(20)21/h2-5,7-11H,6,12H2,1H3/b13-10+
InChIKeyLPLYOFLJAVFKAU-JLHYYAGUSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.49
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 (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one?
The IUPAC name of (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one (CID 22998968) is (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one.
What is the SMILES notation for (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one?
The canonical SMILES for (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one is CN1C(=O)c2ccccc2/C(=C\CCBr)c2ccccc21.
What is the InChIKey of (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one?
The InChIKey is LPLYOFLJAVFKAU-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H16BrNO/c1-20-17-11-5-4-8-15(17)13(10-6-12-19)14-7-2-3-9-16(14)18(20)21/h2-5,7-11H,6,12H2,1H3/b13-10+.
What are the key properties of (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one?
(11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one has a molecular weight of 342.24 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-(3-bromopropylidene)-5-methylbenzo[c][1]benzazepin-6-one is sourced from PubChem (CID 22998968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).