2,5,7-trichloro-4-ethyl-3H-azepine

C8H8Cl3N — CID 139313174

IUPAC2,5,7-trichloro-4-ethyl-3H-azepine
SMILESCCC1=C(Cl)C=C(Cl)N=C(Cl)C1
InChIInChI=1S/C8H8Cl3N/c1-2-5-3-7(10)12-8(11)4-6(5)9/h4H,2-3H2,1H3
InChIKeyRNUYZARDXKFLAQ-UHFFFAOYSA-N
MW224.52 g/mol
LogP4.01
Rot. Bonds1

About 2,5,7-trichloro-4-ethyl-3H-azepine

2,5,7-trichloro-4-ethyl-3H-azepine (PubChem CID 139313174) has the molecular formula C8H8Cl3N and a molecular weight of 224.52 g/mol. Its IUPAC name is 2,5,7-trichloro-4-ethyl-3H-azepine.

Molecular Properties

Compound Name2,5,7-trichloro-4-ethyl-3H-azepine
PubChem CID139313174
Molecular FormulaC8H8Cl3N
Molecular Weight224.52 g/mol
Exact Mass222.97
IUPAC Name2,5,7-trichloro-4-ethyl-3H-azepine
SMILESCCC1=C(Cl)C=C(Cl)N=C(Cl)C1
InChIInChI=1S/C8H8Cl3N/c1-2-5-3-7(10)12-8(11)4-6(5)9/h4H,2-3H2,1H3
InChIKeyRNUYZARDXKFLAQ-UHFFFAOYSA-N
XLogP4.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.52
LogP ≤ 54.01
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 2,5,7-trichloro-4-ethyl-3H-azepine?
The IUPAC name of 2,5,7-trichloro-4-ethyl-3H-azepine (CID 139313174) is 2,5,7-trichloro-4-ethyl-3H-azepine.
What is the SMILES notation for 2,5,7-trichloro-4-ethyl-3H-azepine?
The canonical SMILES for 2,5,7-trichloro-4-ethyl-3H-azepine is CCC1=C(Cl)C=C(Cl)N=C(Cl)C1.
What is the InChIKey of 2,5,7-trichloro-4-ethyl-3H-azepine?
The InChIKey is RNUYZARDXKFLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N/c1-2-5-3-7(10)12-8(11)4-6(5)9/h4H,2-3H2,1H3.
What are the key properties of 2,5,7-trichloro-4-ethyl-3H-azepine?
2,5,7-trichloro-4-ethyl-3H-azepine has a molecular weight of 224.52 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trichloro-4-ethyl-3H-azepine is sourced from PubChem (CID 139313174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).