7-ethyl-2H-azepine

C8H11N — CID 70338626

IUPAC7-ethyl-2H-azepine
SMILESCCC1=NCC=CC=C1
InChIInChI=1S/C8H11N/c1-2-8-6-4-3-5-7-9-8/h3-6H,2,7H2,1H3
InChIKeyIWZQYZBDIZYIDR-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.96
Rot. Bonds1

About 7-ethyl-2H-azepine

7-ethyl-2H-azepine (PubChem CID 70338626) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 7-ethyl-2H-azepine.

Molecular Properties

Compound Name7-ethyl-2H-azepine
PubChem CID70338626
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name7-ethyl-2H-azepine
SMILESCCC1=NCC=CC=C1
InChIInChI=1S/C8H11N/c1-2-8-6-4-3-5-7-9-8/h3-6H,2,7H2,1H3
InChIKeyIWZQYZBDIZYIDR-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2,7-dimethyl-2H-azepine
CID 21672374
(2R)-2,7-dimethyl-2H-azepine
CID 134989460
2-methyl-3H-azepine
CID 23594836
6-Ethyl-2,3-dihydropyridine
CID 58693567
2-fluoro-N-prop-2-enylcyclohexa-2,4-dien-1-imine
CID 67831161
4-fluoro-7-methyl-2H-azepine
CID 131982638
5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole
CID 143331085
2-Fluoro-2,7-dimethylazepine
CID 144270478
6-fluoro-7-methyl-2H-azepine
CID 156570277
(4E)-4-fluoro-N-methylhepta-4,6-dien-3-imine
CID 156851749
1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
CID 101338172
7-Azabicyclo[4.1.0]hepta-1(7),2,4-triene
CID 85988169

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2H-azepine?
The IUPAC name of 7-ethyl-2H-azepine (CID 70338626) is 7-ethyl-2H-azepine.
What is the SMILES notation for 7-ethyl-2H-azepine?
The canonical SMILES for 7-ethyl-2H-azepine is CCC1=NCC=CC=C1.
What is the InChIKey of 7-ethyl-2H-azepine?
The InChIKey is IWZQYZBDIZYIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-8-6-4-3-5-7-9-8/h3-6H,2,7H2,1H3.
What are the key properties of 7-ethyl-2H-azepine?
7-ethyl-2H-azepine has a molecular weight of 121.18 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2H-azepine is sourced from PubChem (CID 70338626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).