2-ethyl-4H-azepine

C8H11N — CID 129215872

IUPAC2-ethyl-4H-azepine
SMILESCCC1=CCC=CC=N1
InChIInChI=1S/C8H11N/c1-2-8-6-4-3-5-7-9-8/h3,5-7H,2,4H2,1H3
InChIKeyDROXYXFVPMLJCX-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.31
Rot. Bonds1

About 2-ethyl-4H-azepine

2-ethyl-4H-azepine (PubChem CID 129215872) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2-ethyl-4H-azepine.

Molecular Properties

Compound Name2-ethyl-4H-azepine
PubChem CID129215872
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2-ethyl-4H-azepine
SMILESCCC1=CCC=CC=N1
InChIInChI=1S/C8H11N/c1-2-8-6-4-3-5-7-9-8/h3,5-7H,2,4H2,1H3
InChIKeyDROXYXFVPMLJCX-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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Related Compounds

4H-azepine
CID 18339241
N-(2-fluoro-4-methylpent-2-en-3-yl)prop-2-en-1-imine
CID 91152307
2,4-Dimethyl-4-(trifluoromethyl)azepine
CID 142253951
2-ethyl-7-fluoro-4H-azepine
CID 144144805
(Z)-N-[(Z)-1,1,1-trifluoropent-2-en-2-yl]but-2-en-1-imine
CID 166528353
N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine
CID 167163288
N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pent-2-en-1-imine
CID 169977725
(Z)-N-[(E)-1,1,1-trifluoropent-2-en-2-yl]but-2-en-1-imine
CID 170098977
(Z,E)-N-[(E)-1-fluoroprop-1-enyl]pent-2-en-1-imine
CID 171558229
2-Fluoro-4,4-dimethylazepine
CID 177210027
N-[(2E)-2-fluorohexa-2,5-dien-3-yl]propan-1-imine
CID 142913329
(E)-2-fluoro-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
CID 168972321

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4H-azepine?
The IUPAC name of 2-ethyl-4H-azepine (CID 129215872) is 2-ethyl-4H-azepine.
What is the SMILES notation for 2-ethyl-4H-azepine?
The canonical SMILES for 2-ethyl-4H-azepine is CCC1=CCC=CC=N1.
What is the InChIKey of 2-ethyl-4H-azepine?
The InChIKey is DROXYXFVPMLJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-8-6-4-3-5-7-9-8/h3,5-7H,2,4H2,1H3.
What are the key properties of 2-ethyl-4H-azepine?
2-ethyl-4H-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 2-ethyl-4H-azepine is sourced from PubChem (CID 129215872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).