3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H21NO2 — CID 3796377

IUPAC3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCCCCCN1C(=O)C2CC2C1=O
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-14-12(15)10-9-11(10)13(14)16/h10-11H,2-9H2,1H3
InChIKeyOARPPWYKZSLDTJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.35
Rot. Bonds7

About 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 3796377) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID3796377
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCCCCCN1C(=O)C2CC2C1=O
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-14-12(15)10-9-11(10)13(14)16/h10-11H,2-9H2,1H3
InChIKeyOARPPWYKZSLDTJ-UHFFFAOYSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(6-Fluorohex-1-yl)-3-azabicyclo[3.1 .0]hexane-2,4-dione
CID 23289981
3-(7,7-Difluoroheptyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 23289983
3-Methyl-1-octylpyrrolidine-2,5-dione
CID 512842
3-Methyl-1-nonylpyrrolidine-2,5-dione
CID 512843
3-Ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
3-(3-Fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 127013201
3-(3-Fluoropropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 131036106
3-Butyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 13758766
N, 3-dimethylcyclopropane-1,2-dicarboximide
CID 20468377
3-Methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 23270395
3-n-Heptyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 23289980
3-n-Decyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 23289984

Frequently Asked Questions

What is the IUPAC name of 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 3796377) is 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCCCCCCCN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is OARPPWYKZSLDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-14-12(15)10-9-11(10)13(14)16/h10-11H,2-9H2,1H3.
What are the key properties of 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 223.32 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 3796377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).