3-chloro-5-ethyl-2-methyl-4H-azepine

C9H12ClN — CID 123166609

IUPAC3-chloro-5-ethyl-2-methyl-4H-azepine
SMILESCCC1=CC=NC(C)=C(Cl)C1
InChIInChI=1S/C9H12ClN/c1-3-8-4-5-11-7(2)9(10)6-8/h4-5H,3,6H2,1-2H3
InChIKeyJBROAEMQHUVSJW-UHFFFAOYSA-N
MW169.66 g/mol
LogP3.27
Rot. Bonds1

About 3-chloro-5-ethyl-2-methyl-4H-azepine

3-chloro-5-ethyl-2-methyl-4H-azepine (PubChem CID 123166609) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is 3-chloro-5-ethyl-2-methyl-4H-azepine.

Molecular Properties

Compound Name3-chloro-5-ethyl-2-methyl-4H-azepine
PubChem CID123166609
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name3-chloro-5-ethyl-2-methyl-4H-azepine
SMILESCCC1=CC=NC(C)=C(Cl)C1
InChIInChI=1S/C9H12ClN/c1-3-8-4-5-11-7(2)9(10)6-8/h4-5H,3,6H2,1-2H3
InChIKeyJBROAEMQHUVSJW-UHFFFAOYSA-N
XLogP3.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.66
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2-methyl-4H-azepine
CID 123257340
2-ethyl-5-methyl-4H-azepine
CID 123740263
2,5,7-trichloro-3-ethyl-4H-azepine
CID 123888465
4-Chloro-2,4-dimethylazepine
CID 141930024
5-chloro-2-methyl-4H-azepine
CID 141986009
2-(chloromethyl)-5-methyl-4H-azepine
CID 141990947
3-chloro-2-methyl-4H-azepine
CID 142010111
5-chloro-3-ethyl-7-methyl-4H-azepine
CID 142048476
2,3-dimethyl-4H-azepine
CID 142944109
6-chloro-3-ethyl-4H-azepine
CID 143013209
2-Chloro-3-methyl-4,5-dihydroazocine
CID 163799912
2,3-dichloro-5-ethyl-4H-azepine
CID 170092693

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-2-methyl-4H-azepine?
The IUPAC name of 3-chloro-5-ethyl-2-methyl-4H-azepine (CID 123166609) is 3-chloro-5-ethyl-2-methyl-4H-azepine.
What is the SMILES notation for 3-chloro-5-ethyl-2-methyl-4H-azepine?
The canonical SMILES for 3-chloro-5-ethyl-2-methyl-4H-azepine is CCC1=CC=NC(C)=C(Cl)C1.
What is the InChIKey of 3-chloro-5-ethyl-2-methyl-4H-azepine?
The InChIKey is JBROAEMQHUVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-3-8-4-5-11-7(2)9(10)6-8/h4-5H,3,6H2,1-2H3.
What are the key properties of 3-chloro-5-ethyl-2-methyl-4H-azepine?
3-chloro-5-ethyl-2-methyl-4H-azepine has a molecular weight of 169.66 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-2-methyl-4H-azepine is sourced from PubChem (CID 123166609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).