7-chloro-5-ethyl-6-methyl-4H-azepine

C9H12ClN — CID 170274140

IUPAC7-chloro-5-ethyl-6-methyl-4H-azepine
SMILESCCC1=C(C)C(Cl)=NC=CC1
InChIInChI=1S/C9H12ClN/c1-3-8-5-4-6-11-9(10)7(8)2/h4,6H,3,5H2,1-2H3
InChIKeyZKGFDCZFGRZFCP-UHFFFAOYSA-N
MW169.66 g/mol
LogP3.27
Rot. Bonds1

About 7-chloro-5-ethyl-6-methyl-4H-azepine

7-chloro-5-ethyl-6-methyl-4H-azepine (PubChem CID 170274140) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is 7-chloro-5-ethyl-6-methyl-4H-azepine.

Molecular Properties

Compound Name7-chloro-5-ethyl-6-methyl-4H-azepine
PubChem CID170274140
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name7-chloro-5-ethyl-6-methyl-4H-azepine
SMILESCCC1=C(C)C(Cl)=NC=CC1
InChIInChI=1S/C9H12ClN/c1-3-8-5-4-6-11-9(10)7(8)2/h4,6H,3,5H2,1-2H3
InChIKeyZKGFDCZFGRZFCP-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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-ethyl-6-methyl-4H-azepine?
The IUPAC name of 7-chloro-5-ethyl-6-methyl-4H-azepine (CID 170274140) is 7-chloro-5-ethyl-6-methyl-4H-azepine.
What is the SMILES notation for 7-chloro-5-ethyl-6-methyl-4H-azepine?
The canonical SMILES for 7-chloro-5-ethyl-6-methyl-4H-azepine is CCC1=C(C)C(Cl)=NC=CC1.
What is the InChIKey of 7-chloro-5-ethyl-6-methyl-4H-azepine?
The InChIKey is ZKGFDCZFGRZFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-3-8-5-4-6-11-9(10)7(8)2/h4,6H,3,5H2,1-2H3.
What are the key properties of 7-chloro-5-ethyl-6-methyl-4H-azepine?
7-chloro-5-ethyl-6-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 7-chloro-5-ethyl-6-methyl-4H-azepine is sourced from PubChem (CID 170274140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).