(1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine

C8H8Cl3N — CID 143378539

IUPAC(1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine
SMILESCC1C/C=C(Cl)\N=C(Cl)/C=C\1Cl
InChIInChI=1S/C8H8Cl3N/c1-5-2-3-7(10)12-8(11)4-6(5)9/h3-5H,2H2,1H3/b6-4+,7-3-,12-8+
InChIKeyJTNVRBOPTFOKJX-SVVMDGRLSA-N
MW224.52 g/mol
LogP3.87
Rot. Bonds

About (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine

(1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine (PubChem CID 143378539) has the molecular formula C8H8Cl3N and a molecular weight of 224.52 g/mol. Its IUPAC name is (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine.

Molecular Properties

Compound Name(1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine
PubChem CID143378539
Molecular FormulaC8H8Cl3N
Molecular Weight224.52 g/mol
Exact Mass222.97
IUPAC Name(1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine
SMILESCC1C/C=C(Cl)\N=C(Cl)/C=C\1Cl
InChIInChI=1S/C8H8Cl3N/c1-5-2-3-7(10)12-8(11)4-6(5)9/h3-5H,2H2,1H3/b6-4+,7-3-,12-8+
InChIKeyJTNVRBOPTFOKJX-SVVMDGRLSA-N
XLogP3.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.52
LogP ≤ 53.87
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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Related Compounds

2,8-Dichloro-7-methyl-4,5-dihydroazocine
CID 123459833
(1Z,2Z,6E)-2,6-dichloro-5,8-dimethyl-4,5-dihydroazocine
CID 143378301
(2Z)-2,6,7-trichloro-5-methyl-4,5-dihydroazocine
CID 173817483
(5Z,7E)-2,6,8-trichloro-3-methyl-3,4-dihydroazocine
CID 174044122

Frequently Asked Questions

What is the IUPAC name of (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine?
The IUPAC name of (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine (CID 143378539) is (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine.
What is the SMILES notation for (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine?
The canonical SMILES for (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine is CC1C/C=C(Cl)\N=C(Cl)/C=C\1Cl.
What is the InChIKey of (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine?
The InChIKey is JTNVRBOPTFOKJX-SVVMDGRLSA-N. The full InChI is InChI=1S/C8H8Cl3N/c1-5-2-3-7(10)12-8(11)4-6(5)9/h3-5H,2H2,1H3/b6-4+,7-3-,12-8+.
What are the key properties of (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine?
(1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine has a molecular weight of 224.52 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine is sourced from PubChem (CID 143378539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).