5-chloro-3-ethyl-7-methyl-4H-azepine

C9H12ClN — CID 142048476

IUPAC5-chloro-3-ethyl-7-methyl-4H-azepine
SMILESCCC1=CN=C(C)C=C(Cl)C1
InChIInChI=1S/C9H12ClN/c1-3-8-5-9(10)4-7(2)11-6-8/h4,6H,3,5H2,1-2H3
InChIKeyKMWJJOVRTFOHBR-UHFFFAOYSA-N
MW169.65 g/mol
LogP3.27
Rot. Bonds1

About 5-chloro-3-ethyl-7-methyl-4H-azepine

5-chloro-3-ethyl-7-methyl-4H-azepine (PubChem CID 142048476) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 5-chloro-3-ethyl-7-methyl-4H-azepine.

Molecular Properties

Compound Name5-chloro-3-ethyl-7-methyl-4H-azepine
PubChem CID142048476
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name5-chloro-3-ethyl-7-methyl-4H-azepine
SMILESCCC1=CN=C(C)C=C(Cl)C1
InChIInChI=1S/C9H12ClN/c1-3-8-5-9(10)4-7(2)11-6-8/h4,6H,3,5H2,1-2H3
InChIKeyKMWJJOVRTFOHBR-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 ≤ 500169.65
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-6-fluoro-5,7-dimethyl-4H-azepine
CID 167199795
3-ethyl-5,7-dimethyl-4H-azepine
CID 91481877
3,7-diethyl-4H-azepine
CID 91504685
5-ethyl-3,7-dimethyl-4H-azepine
CID 118218279
3-chloro-5-ethyl-2-methyl-4H-azepine
CID 123166609
2-chloro-3-ethyl-6,7-dimethyl-4H-azepine
CID 123489443
5-Chloro-3-ethyl-4,6,7,8-tetrahydrocyclopenta[b]azepine
CID 123828130
2,5,7-trichloro-3-ethyl-4H-azepine
CID 123888465
6-ethyl-3,7-dimethyl-4H-azepine
CID 130413125
ethane;3-ethyl-7-methyl-4H-azepine
CID 142452489
6-chloro-3-ethyl-4H-azepine
CID 143013209
5-chloro-4,7-dimethyl-3,4-dihydro-2H-azepine
CID 143378595

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-7-methyl-4H-azepine?
The IUPAC name of 5-chloro-3-ethyl-7-methyl-4H-azepine (CID 142048476) is 5-chloro-3-ethyl-7-methyl-4H-azepine.
What is the SMILES notation for 5-chloro-3-ethyl-7-methyl-4H-azepine?
The canonical SMILES for 5-chloro-3-ethyl-7-methyl-4H-azepine is CCC1=CN=C(C)C=C(Cl)C1.
What is the InChIKey of 5-chloro-3-ethyl-7-methyl-4H-azepine?
The InChIKey is KMWJJOVRTFOHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-3-8-5-9(10)4-7(2)11-6-8/h4,6H,3,5H2,1-2H3.
What are the key properties of 5-chloro-3-ethyl-7-methyl-4H-azepine?
5-chloro-3-ethyl-7-methyl-4H-azepine has a molecular weight of 169.65 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 5-chloro-3-ethyl-7-methyl-4H-azepine is sourced from PubChem (CID 142048476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).