5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene

C9H13N — CID 123356016

IUPAC5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene
SMILESCCC1=CN=CC2CC2C1
InChIInChI=1S/C9H13N/c1-2-7-3-8-4-9(8)6-10-5-7/h5-6,8-9H,2-4H2,1H3
InChIKeyYXQVAXUREIIWHN-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.39
Rot. Bonds1

About 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene

5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene (PubChem CID 123356016) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene.

Molecular Properties

Compound Name5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene
PubChem CID123356016
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene
SMILESCCC1=CN=CC2CC2C1
InChIInChI=1S/C9H13N/c1-2-7-3-8-4-9(8)6-10-5-7/h5-6,8-9H,2-4H2,1H3
InChIKeyYXQVAXUREIIWHN-UHFFFAOYSA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Cyclooctyl-5-methyl-3,4-dihydropyridine
CID 56982808
5-Methyl-3-propyl-3,4-dihydropyridine
CID 89697915
5-Methyl-3-azabicyclo[5.1.0]octa-2,4-diene
CID 91174454
5-Hexyl-6-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene
CID 91393017
N-[2-(2-butan-2-ylcyclopropyl)prop-1-enyl]ethanimine
CID 123256793
3,5-Diethyl-3,4-dihydropyridine
CID 123683490
5,6-dimethyl-4,5-dihydro-3H-azepine
CID 123931522
5-methyl-6-propyl-4,5-dihydro-3H-azepine
CID 134187220
3-Methyl-8-azatricyclo[4.3.1.02,4]deca-1(9),7-diene
CID 134316942
N-methyl-2-prop-1-en-2-ylundecan-1-imine
CID 134556371
ethane;N-[(Z)-2,3,7-trimethyloct-1-enyl]ethanimine
CID 144380715
5-(3-Methylbutyl)-3,4-dihydropyridine
CID 155365942

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene?
The IUPAC name of 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene (CID 123356016) is 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene.
What is the SMILES notation for 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene?
The canonical SMILES for 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene is CCC1=CN=CC2CC2C1.
What is the InChIKey of 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene?
The InChIKey is YXQVAXUREIIWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-7-3-8-4-9(8)6-10-5-7/h5-6,8-9H,2-4H2,1H3.
What are the key properties of 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene?
5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene has a molecular weight of 135.21 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-azabicyclo[5.1.0]octa-2,4-diene is sourced from PubChem (CID 123356016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).