(1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

C10H9N3O2 — CID 98047176

IUPAC(1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCN1C(=O)[C@@]2(C#N)C(C)(C)[C@]2(C#N)C1=O
InChIInChI=1S/C10H9N3O2/c1-8(2)9(4-11)6(14)13(3)7(15)10(8,9)5-12/h1-3H3/t9-,10-/m0/s1
InChIKeyQXACOEJDBFKIEL-UWVGGRQHSA-N
MW203.20 g/mol
LogP0.04
Rot. Bonds

About (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile

(1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 98047176) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID98047176
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name(1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCN1C(=O)[C@@]2(C#N)C(C)(C)[C@]2(C#N)C1=O
InChIInChI=1S/C10H9N3O2/c1-8(2)9(4-11)6(14)13(3)7(15)10(8,9)5-12/h1-3H3/t9-,10-/m0/s1
InChIKeyQXACOEJDBFKIEL-UWVGGRQHSA-N
XLogP0.04
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 98047176) is (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is CN1C(=O)[C@@]2(C#N)C(C)(C)[C@]2(C#N)C1=O.
What is the InChIKey of (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is QXACOEJDBFKIEL-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-8(2)9(4-11)6(14)13(3)7(15)10(8,9)5-12/h1-3H3/t9-,10-/m0/s1.
What are the key properties of (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
(1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile has a molecular weight of 203.20 g/mol, XLogP of 0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 98047176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).