2,3-dichloro-5-ethyl-4H-azepine

C8H9Cl2N — CID 170092693

IUPAC2,3-dichloro-5-ethyl-4H-azepine
SMILESCCC1=CC=NC(Cl)=C(Cl)C1
InChIInChI=1S/C8H9Cl2N/c1-2-6-3-4-11-8(10)7(9)5-6/h3-4H,2,5H2,1H3
InChIKeyNWDINJUBWQTUAC-UHFFFAOYSA-N
MW190.07 g/mol
LogP3.44
Rot. Bonds1

About 2,3-dichloro-5-ethyl-4H-azepine

2,3-dichloro-5-ethyl-4H-azepine (PubChem CID 170092693) has the molecular formula C8H9Cl2N and a molecular weight of 190.07 g/mol. Its IUPAC name is 2,3-dichloro-5-ethyl-4H-azepine.

Molecular Properties

Compound Name2,3-dichloro-5-ethyl-4H-azepine
PubChem CID170092693
Molecular FormulaC8H9Cl2N
Molecular Weight190.07 g/mol
Exact Mass189.01
IUPAC Name2,3-dichloro-5-ethyl-4H-azepine
SMILESCCC1=CC=NC(Cl)=C(Cl)C1
InChIInChI=1S/C8H9Cl2N/c1-2-6-3-4-11-8(10)7(9)5-6/h3-4H,2,5H2,1H3
InChIKeyNWDINJUBWQTUAC-UHFFFAOYSA-N
XLogP3.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5-ethyl-4H-azepine?
The IUPAC name of 2,3-dichloro-5-ethyl-4H-azepine (CID 170092693) is 2,3-dichloro-5-ethyl-4H-azepine.
What is the SMILES notation for 2,3-dichloro-5-ethyl-4H-azepine?
The canonical SMILES for 2,3-dichloro-5-ethyl-4H-azepine is CCC1=CC=NC(Cl)=C(Cl)C1.
What is the InChIKey of 2,3-dichloro-5-ethyl-4H-azepine?
The InChIKey is NWDINJUBWQTUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N/c1-2-6-3-4-11-8(10)7(9)5-6/h3-4H,2,5H2,1H3.
What are the key properties of 2,3-dichloro-5-ethyl-4H-azepine?
2,3-dichloro-5-ethyl-4H-azepine has a molecular weight of 190.07 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-ethyl-4H-azepine is sourced from PubChem (CID 170092693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).