2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile

C11H14N2O2 — CID 64834778

IUPAC2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
SMILESCCC(C#N)N1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C11H14N2O2/c1-4-6(5-12)13-9(14)7-8(10(13)15)11(7,2)3/h6-8H,4H2,1-3H3
InChIKeyXBNGDJWJJONMMJ-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.93
Rot. Bonds2

About 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile

2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile (PubChem CID 64834778) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile.

Molecular Properties

Compound Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
PubChem CID64834778
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
SMILESCCC(C#N)N1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C11H14N2O2/c1-4-6(5-12)13-9(14)7-8(10(13)15)11(7,2)3/h6-8H,4H2,1-3H3
InChIKeyXBNGDJWJJONMMJ-UHFFFAOYSA-N
XLogP0.93
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6,6-Trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 262986
(1S,5S)-3-tert-butyl-6,6-dimethyl-2-oxo-3-azabicyclo[3.1.0]hexane-1-carbonitrile
CID 164673366
2-[(6,6-Dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3,3,3-trifluoropropanenitrile
CID 113807728
1,3,5,6,6-Pentamethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 20702455
2-(1-Methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetonitrile
CID 22396545
(1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 54403464
(1R,5S)-1,3,6-trimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 57590334
6,6-Dimethyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 57846364
6,6-Dimethyl-3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 58799738
3-Ethyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 68324219
3,6,6-Trimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 89147729
Ethane;3-ethyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 143012227

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile?
The IUPAC name of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile (CID 64834778) is 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile.
What is the SMILES notation for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile?
The canonical SMILES for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile is CCC(C#N)N1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile?
The InChIKey is XBNGDJWJJONMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-4-6(5-12)13-9(14)7-8(10(13)15)11(7,2)3/h6-8H,4H2,1-3H3.
What are the key properties of 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile?
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile has a molecular weight of 206.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile is sourced from PubChem (CID 64834778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).