2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine

C9H11Cl2N — CID 123835711

IUPAC2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine
SMILESCC1=CCCC(C)=C(Cl)N=C1Cl
InChIInChI=1S/C9H11Cl2N/c1-6-4-3-5-7(2)9(11)12-8(6)10/h4H,3,5H2,1-2H3
InChIKeyWCSYAWWFTNOKBM-UHFFFAOYSA-N
MW204.10 g/mol
LogP3.83
Rot. Bonds

About 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine

2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine (PubChem CID 123835711) has the molecular formula C9H11Cl2N and a molecular weight of 204.10 g/mol. Its IUPAC name is 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine.

Molecular Properties

Compound Name2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine
PubChem CID123835711
Molecular FormulaC9H11Cl2N
Molecular Weight204.10 g/mol
Exact Mass203.03
IUPAC Name2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine
SMILESCC1=CCCC(C)=C(Cl)N=C1Cl
InChIInChI=1S/C9H11Cl2N/c1-6-4-3-5-7(2)9(11)12-8(6)10/h4H,3,5H2,1-2H3
InChIKeyWCSYAWWFTNOKBM-UHFFFAOYSA-N
XLogP3.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.10
LogP ≤ 53.83
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

3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride
CID 91261582
2,8-Dichloro-7-methyl-4,5-dihydroazocine
CID 123459833
2,5,7-trichloro-3-ethyl-4H-azepine
CID 123888465
2,7-dichloro-3-ethyl-4H-azepine
CID 149597937
2,6,7-trichloro-3-ethyl-4H-azepine
CID 174251577

Frequently Asked Questions

What is the IUPAC name of 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine?
The IUPAC name of 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine (CID 123835711) is 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine.
What is the SMILES notation for 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine?
The canonical SMILES for 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine is CC1=CCCC(C)=C(Cl)N=C1Cl.
What is the InChIKey of 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine?
The InChIKey is WCSYAWWFTNOKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N/c1-6-4-3-5-7(2)9(11)12-8(6)10/h4H,3,5H2,1-2H3.
What are the key properties of 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine?
2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine has a molecular weight of 204.10 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-3,7-dimethyl-4,5-dihydroazocine is sourced from PubChem (CID 123835711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).