6-chloro-7-ethenyl-2H-azepine

C8H8ClN — CID 175612600

IUPAC6-chloro-7-ethenyl-2H-azepine
SMILESC=CC1=NCC=CC=C1Cl
InChIInChI=1S/C8H8ClN/c1-2-8-7(9)5-3-4-6-10-8/h2-5H,1,6H2
InChIKeyVNHMORWCJVLZIQ-UHFFFAOYSA-N
MW153.61 g/mol
LogP2.31
Rot. Bonds1

About 6-chloro-7-ethenyl-2H-azepine

6-chloro-7-ethenyl-2H-azepine (PubChem CID 175612600) has the molecular formula C8H8ClN and a molecular weight of 153.61 g/mol. Its IUPAC name is 6-chloro-7-ethenyl-2H-azepine.

Molecular Properties

Compound Name6-chloro-7-ethenyl-2H-azepine
PubChem CID175612600
Molecular FormulaC8H8ClN
Molecular Weight153.61 g/mol
Exact Mass153.03
IUPAC Name6-chloro-7-ethenyl-2H-azepine
SMILESC=CC1=NCC=CC=C1Cl
InChIInChI=1S/C8H8ClN/c1-2-8-7(9)5-3-4-6-10-8/h2-5H,1,6H2
InChIKeyVNHMORWCJVLZIQ-UHFFFAOYSA-N
XLogP2.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethenyl-2H-azepine?
The IUPAC name of 6-chloro-7-ethenyl-2H-azepine (CID 175612600) is 6-chloro-7-ethenyl-2H-azepine.
What is the SMILES notation for 6-chloro-7-ethenyl-2H-azepine?
The canonical SMILES for 6-chloro-7-ethenyl-2H-azepine is C=CC1=NCC=CC=C1Cl.
What is the InChIKey of 6-chloro-7-ethenyl-2H-azepine?
The InChIKey is VNHMORWCJVLZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN/c1-2-8-7(9)5-3-4-6-10-8/h2-5H,1,6H2.
What are the key properties of 6-chloro-7-ethenyl-2H-azepine?
6-chloro-7-ethenyl-2H-azepine has a molecular weight of 153.61 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethenyl-2H-azepine is sourced from PubChem (CID 175612600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).