5-ethyl-3H-azepine

C8H11N — CID 90996471

IUPAC5-ethyl-3H-azepine
SMILESCCC1=CCC=NC=C1
InChIInChI=1S/C8H11N/c1-2-8-4-3-6-9-7-5-8/h4-7H,2-3H2,1H3
InChIKeyAFEJSWSDWROIQO-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.31
Rot. Bonds1

About 5-ethyl-3H-azepine

5-ethyl-3H-azepine (PubChem CID 90996471) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 5-ethyl-3H-azepine.

Molecular Properties

Compound Name5-ethyl-3H-azepine
PubChem CID90996471
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name5-ethyl-3H-azepine
SMILESCCC1=CCC=NC=C1
InChIInChI=1S/C8H11N/c1-2-8-4-3-6-9-7-5-8/h4-7H,2-3H2,1H3
InChIKeyAFEJSWSDWROIQO-UHFFFAOYSA-N
XLogP2.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3H-azepine?
The IUPAC name of 5-ethyl-3H-azepine (CID 90996471) is 5-ethyl-3H-azepine.
What is the SMILES notation for 5-ethyl-3H-azepine?
The canonical SMILES for 5-ethyl-3H-azepine is CCC1=CCC=NC=C1.
What is the InChIKey of 5-ethyl-3H-azepine?
The InChIKey is AFEJSWSDWROIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-8-4-3-6-9-7-5-8/h4-7H,2-3H2,1H3.
What are the key properties of 5-ethyl-3H-azepine?
5-ethyl-3H-azepine has a molecular weight of 121.18 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 5-ethyl-3H-azepine is sourced from PubChem (CID 90996471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).