4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine

C15H15N — CID 57240146

IUPAC4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine
SMILESC1=CC2CC=c3ccccc3=CNC2C=C1
InChIInChI=1S/C15H15N/c1-2-7-14-11-16-15-8-4-3-6-13(15)10-9-12(14)5-1/h1-9,11,13,15-16H,10H2
InChIKeyAOPMWTKWLJQWDB-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.31
Rot. Bonds

About 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine

4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine (PubChem CID 57240146) has the molecular formula C15H15N and a molecular weight of 209.29 g/mol. Its IUPAC name is 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine.

Molecular Properties

Compound Name4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine
PubChem CID57240146
Molecular FormulaC15H15N
Molecular Weight209.29 g/mol
Exact Mass209.12
IUPAC Name4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine
SMILESC1=CC2CC=c3ccccc3=CNC2C=C1
InChIInChI=1S/C15H15N/c1-2-7-14-11-16-15-8-4-3-6-13(15)10-9-12(14)5-1/h1-9,11,13,15-16H,10H2
InChIKeyAOPMWTKWLJQWDB-UHFFFAOYSA-N
XLogP1.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine?
The IUPAC name of 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine (CID 57240146) is 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine.
What is the SMILES notation for 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine?
The canonical SMILES for 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine is C1=CC2CC=c3ccccc3=CNC2C=C1.
What is the InChIKey of 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine?
The InChIKey is AOPMWTKWLJQWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N/c1-2-7-14-11-16-15-8-4-3-6-13(15)10-9-12(14)5-1/h1-9,11,13,15-16H,10H2.
What are the key properties of 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine?
4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine has a molecular weight of 209.29 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,12,12a-tetrahydrobenzo[c][1]benzazocine is sourced from PubChem (CID 57240146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).