2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine

C8H11Cl2N — CID 123343900

IUPAC2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine
SMILESCC1CCC(Cl)=NC=C1CCl
InChIInChI=1S/C8H11Cl2N/c1-6-2-3-8(10)11-5-7(6)4-9/h5-6H,2-4H2,1H3
InChIKeyWPISMSHTQUHCMM-UHFFFAOYSA-N
MW192.09 g/mol
LogP3.18
Rot. Bonds1

About 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine

2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine (PubChem CID 123343900) has the molecular formula C8H11Cl2N and a molecular weight of 192.09 g/mol. Its IUPAC name is 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine
PubChem CID123343900
Molecular FormulaC8H11Cl2N
Molecular Weight192.09 g/mol
Exact Mass191.03
IUPAC Name2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine
SMILESCC1CCC(Cl)=NC=C1CCl
InChIInChI=1S/C8H11Cl2N/c1-6-2-3-8(10)11-5-7(6)4-9/h5-6H,2-4H2,1H3
InChIKeyWPISMSHTQUHCMM-UHFFFAOYSA-N
XLogP3.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.09
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine?
The IUPAC name of 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine (CID 123343900) is 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine?
The canonical SMILES for 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine is CC1CCC(Cl)=NC=C1CCl.
What is the InChIKey of 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine?
The InChIKey is WPISMSHTQUHCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N/c1-6-2-3-8(10)11-5-7(6)4-9/h5-6H,2-4H2,1H3.
What are the key properties of 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine?
2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine has a molecular weight of 192.09 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 123343900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).