2,8-dichloro-7-methyl-4,5-dihydroazocine

C8H9Cl2N — CID 123459833

IUPAC2,8-dichloro-7-methyl-4,5-dihydroazocine
SMILESCC1=CCCC=C(Cl)N=C1Cl
InChIInChI=1S/C8H9Cl2N/c1-6-4-2-3-5-7(9)11-8(6)10/h4-5H,2-3H2,1H3
InChIKeyUSJBHYIGEQKYFY-UHFFFAOYSA-N
MW190.07 g/mol
LogP3.44
Rot. Bonds

About 2,8-dichloro-7-methyl-4,5-dihydroazocine

2,8-dichloro-7-methyl-4,5-dihydroazocine (PubChem CID 123459833) has the molecular formula C8H9Cl2N and a molecular weight of 190.07 g/mol. Its IUPAC name is 2,8-dichloro-7-methyl-4,5-dihydroazocine.

Molecular Properties

Compound Name2,8-dichloro-7-methyl-4,5-dihydroazocine
PubChem CID123459833
Molecular FormulaC8H9Cl2N
Molecular Weight190.07 g/mol
Exact Mass189.01
IUPAC Name2,8-dichloro-7-methyl-4,5-dihydroazocine
SMILESCC1=CCCC=C(Cl)N=C1Cl
InChIInChI=1S/C8H9Cl2N/c1-6-4-2-3-5-7(9)11-8(6)10/h4-5H,2-3H2,1H3
InChIKeyUSJBHYIGEQKYFY-UHFFFAOYSA-N
XLogP3.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.07
LogP ≤ 53.44
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-3,7-dimethyl-4,5-dihydroazocine
CID 123835711
2-Chloro-7,8-dimethyl-4,5-dihydroazocine
CID 123890337
(1E,2Z,6E)-2,6,8-trichloro-5-methyl-4,5-dihydroazocine
CID 143378539
(E,1E)-N-[(E)-1-chloroprop-1-enyl]-3-methylpent-2-enimidoyl chloride
CID 143382576
(Z)-N-[(Z)-1-chloropent-1-enyl]-3-methyl-2-propan-2-ylidenehept-3-enimidoyl chloride
CID 173680219

Frequently Asked Questions

What is the IUPAC name of 2,8-dichloro-7-methyl-4,5-dihydroazocine?
The IUPAC name of 2,8-dichloro-7-methyl-4,5-dihydroazocine (CID 123459833) is 2,8-dichloro-7-methyl-4,5-dihydroazocine.
What is the SMILES notation for 2,8-dichloro-7-methyl-4,5-dihydroazocine?
The canonical SMILES for 2,8-dichloro-7-methyl-4,5-dihydroazocine is CC1=CCCC=C(Cl)N=C1Cl.
What is the InChIKey of 2,8-dichloro-7-methyl-4,5-dihydroazocine?
The InChIKey is USJBHYIGEQKYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N/c1-6-4-2-3-5-7(9)11-8(6)10/h4-5H,2-3H2,1H3.
What are the key properties of 2,8-dichloro-7-methyl-4,5-dihydroazocine?
2,8-dichloro-7-methyl-4,5-dihydroazocine has a molecular weight of 190.07 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-7-methyl-4,5-dihydroazocine is sourced from PubChem (CID 123459833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).