7-chloro-4,5-dihydro-3H-azepine

C6H8ClN — CID 123491866

IUPAC7-chloro-4,5-dihydro-3H-azepine
SMILESClC1=CCCCC=N1
InChIInChI=1S/C6H8ClN/c7-6-4-2-1-3-5-8-6/h4-5H,1-3H2
InChIKeyDWFTWWOSVUJITD-UHFFFAOYSA-N
MW129.59 g/mol
LogP2.32
Rot. Bonds

About 7-chloro-4,5-dihydro-3H-azepine

7-chloro-4,5-dihydro-3H-azepine (PubChem CID 123491866) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 7-chloro-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name7-chloro-4,5-dihydro-3H-azepine
PubChem CID123491866
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name7-chloro-4,5-dihydro-3H-azepine
SMILESClC1=CCCCC=N1
InChIInChI=1S/C6H8ClN/c7-6-4-2-1-3-5-8-6/h4-5H,1-3H2
InChIKeyDWFTWWOSVUJITD-UHFFFAOYSA-N
XLogP2.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 52.32
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

6-Chloro-3,4-dihydropyridine
CID 53812131
5-chloro-3H-pyrrole
CID 158843664
(Z)-N-[(E)-1-chlorobut-1-enyl]propan-1-imine
CID 144306428

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,5-dihydro-3H-azepine?
The IUPAC name of 7-chloro-4,5-dihydro-3H-azepine (CID 123491866) is 7-chloro-4,5-dihydro-3H-azepine.
What is the SMILES notation for 7-chloro-4,5-dihydro-3H-azepine?
The canonical SMILES for 7-chloro-4,5-dihydro-3H-azepine is ClC1=CCCCC=N1.
What is the InChIKey of 7-chloro-4,5-dihydro-3H-azepine?
The InChIKey is DWFTWWOSVUJITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c7-6-4-2-1-3-5-8-6/h4-5H,1-3H2.
What are the key properties of 7-chloro-4,5-dihydro-3H-azepine?
7-chloro-4,5-dihydro-3H-azepine has a molecular weight of 129.59 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,5-dihydro-3H-azepine is sourced from PubChem (CID 123491866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).