(4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine

C15H10ClN — CID 25035203

IUPAC(4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine
SMILESClC1=c2\cccc\c2=C\C=c2\cccc\c2=N\1
InChIInChI=1S/C15H10ClN/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17-15/h1-10H/b10-9-,11-9-,12-10-,15-13-,17-14-,17-15+
InChIKeyRJTAOPVOGUZUJI-GXYSKHEOSA-N
MW239.71 g/mol
LogP0.89
Rot. Bonds

About (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine

(4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine (PubChem CID 25035203) has the molecular formula C15H10ClN and a molecular weight of 239.71 g/mol. Its IUPAC name is (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine.

Molecular Properties

Compound Name(4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine
PubChem CID25035203
Molecular FormulaC15H10ClN
Molecular Weight239.71 g/mol
Exact Mass239.05
IUPAC Name(4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine
SMILESClC1=c2\cccc\c2=C\C=c2\cccc\c2=N\1
InChIInChI=1S/C15H10ClN/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17-15/h1-10H/b10-9-,11-9-,12-10-,15-13-,17-14-,17-15+
InChIKeyRJTAOPVOGUZUJI-GXYSKHEOSA-N
XLogP0.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine?
The IUPAC name of (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine (CID 25035203) is (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine.
What is the SMILES notation for (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine?
The canonical SMILES for (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine is ClC1=c2\cccc\c2=C\C=c2\cccc\c2=N\1.
What is the InChIKey of (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine?
The InChIKey is RJTAOPVOGUZUJI-GXYSKHEOSA-N. The full InChI is InChI=1S/C15H10ClN/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17-15/h1-10H/b10-9-,11-9-,12-10-,15-13-,17-14-,17-15+.
What are the key properties of (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine?
(4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine has a molecular weight of 239.71 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine is sourced from PubChem (CID 25035203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).