2-chloro-6-ethyl-4H-azepine

C8H10ClN — CID 91584259

IUPAC2-chloro-6-ethyl-4H-azepine
SMILESCCC1=CCC=C(Cl)N=C1
InChIInChI=1S/C8H10ClN/c1-2-7-4-3-5-8(9)10-6-7/h4-6H,2-3H2,1H3
InChIKeyMXPPHFFFVVSIJP-UHFFFAOYSA-N
MW155.63 g/mol
LogP2.88
Rot. Bonds1

About 2-chloro-6-ethyl-4H-azepine

2-chloro-6-ethyl-4H-azepine (PubChem CID 91584259) has the molecular formula C8H10ClN and a molecular weight of 155.63 g/mol. Its IUPAC name is 2-chloro-6-ethyl-4H-azepine.

Molecular Properties

Compound Name2-chloro-6-ethyl-4H-azepine
PubChem CID91584259
Molecular FormulaC8H10ClN
Molecular Weight155.63 g/mol
Exact Mass155.05
IUPAC Name2-chloro-6-ethyl-4H-azepine
SMILESCCC1=CCC=C(Cl)N=C1
InChIInChI=1S/C8H10ClN/c1-2-7-4-3-5-8(9)10-6-7/h4-6H,2-3H2,1H3
InChIKeyMXPPHFFFVVSIJP-UHFFFAOYSA-N
XLogP2.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.63
LogP ≤ 52.88
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 2-chloro-6-ethyl-4H-azepine?
The IUPAC name of 2-chloro-6-ethyl-4H-azepine (CID 91584259) is 2-chloro-6-ethyl-4H-azepine.
What is the SMILES notation for 2-chloro-6-ethyl-4H-azepine?
The canonical SMILES for 2-chloro-6-ethyl-4H-azepine is CCC1=CCC=C(Cl)N=C1.
What is the InChIKey of 2-chloro-6-ethyl-4H-azepine?
The InChIKey is MXPPHFFFVVSIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN/c1-2-7-4-3-5-8(9)10-6-7/h4-6H,2-3H2,1H3.
What are the key properties of 2-chloro-6-ethyl-4H-azepine?
2-chloro-6-ethyl-4H-azepine has a molecular weight of 155.63 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-4H-azepine is sourced from PubChem (CID 91584259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).