2-chloro-4-ethyl-3H-azepine

C8H10ClN — CID 163588355

IUPAC2-chloro-4-ethyl-3H-azepine
SMILESCCC1=CC=CN=C(Cl)C1
InChIInChI=1S/C8H10ClN/c1-2-7-4-3-5-10-8(9)6-7/h3-5H,2,6H2,1H3
InChIKeyGNKAGLSWJADKEO-UHFFFAOYSA-N
MW155.63 g/mol
LogP2.88
Rot. Bonds1

About 2-chloro-4-ethyl-3H-azepine

2-chloro-4-ethyl-3H-azepine (PubChem CID 163588355) has the molecular formula C8H10ClN and a molecular weight of 155.63 g/mol. Its IUPAC name is 2-chloro-4-ethyl-3H-azepine.

Molecular Properties

Compound Name2-chloro-4-ethyl-3H-azepine
PubChem CID163588355
Molecular FormulaC8H10ClN
Molecular Weight155.63 g/mol
Exact Mass155.05
IUPAC Name2-chloro-4-ethyl-3H-azepine
SMILESCCC1=CC=CN=C(Cl)C1
InChIInChI=1S/C8H10ClN/c1-2-7-4-3-5-10-8(9)6-7/h3-5H,2,6H2,1H3
InChIKeyGNKAGLSWJADKEO-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

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Related Compounds

2-Chloro-3,4-di(ethylidene)-5-methylpyridine
CID 91064474
2-chloro-6-propyl-3H-azepine
CID 123532702
6-tert-butyl-2-chloro-3H-azepine
CID 123619472
4-ethyl-3H-azepine
CID 123802953
2-chloro-6-ethyl-3H-azepine
CID 123959817
(4Z)-4-[(Z)-but-2-enylidene]-2-chloro-3-methylidenepyridine
CID 132264479
4-chloro-6-methyl-3H-azepine
CID 135211540
2,5,7-trichloro-4-ethyl-3H-azepine
CID 139313174
ethane;(Z)-N-ethenyl-2-ethylbut-2-enimidoyl chloride
CID 142245102
N-[(E)-but-1-enyl]-2-propan-2-ylidenepentanimidoyl chloride;ethane
CID 142934741
2-(chloromethyl)-4-methyl-3H-azepine
CID 143013207
ethane;N-[(Z,3Z)-3-ethylidenehept-1-enyl]ethanimidoyl chloride
CID 143343534

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethyl-3H-azepine?
The IUPAC name of 2-chloro-4-ethyl-3H-azepine (CID 163588355) is 2-chloro-4-ethyl-3H-azepine.
What is the SMILES notation for 2-chloro-4-ethyl-3H-azepine?
The canonical SMILES for 2-chloro-4-ethyl-3H-azepine is CCC1=CC=CN=C(Cl)C1.
What is the InChIKey of 2-chloro-4-ethyl-3H-azepine?
The InChIKey is GNKAGLSWJADKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN/c1-2-7-4-3-5-10-8(9)6-7/h3-5H,2,6H2,1H3.
What are the key properties of 2-chloro-4-ethyl-3H-azepine?
2-chloro-4-ethyl-3H-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-4-ethyl-3H-azepine is sourced from PubChem (CID 163588355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).