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

C9H7N3O2 — CID 6994319

IUPAC(1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCC1(C)[C@]2(C#N)C(=O)NC(=O)[C@]12C#N
InChIInChI=1S/C9H7N3O2/c1-7(2)8(3-10)5(13)12-6(14)9(7,8)4-11/h1-2H3,(H,12,13,14)/t8-,9+
InChIKeyFOMVWDRGKOOUGP-DTORHVGOSA-N
MW189.17 g/mol
LogP-0.30
Rot. Bonds

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

(1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 6994319) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID6994319
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name(1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCC1(C)[C@]2(C#N)C(=O)NC(=O)[C@]12C#N
InChIInChI=1S/C9H7N3O2/c1-7(2)8(3-10)5(13)12-6(14)9(7,8)4-11/h1-2H3,(H,12,13,14)/t8-,9+
InChIKeyFOMVWDRGKOOUGP-DTORHVGOSA-N
XLogP-0.30
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile with MolForge

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Related Compounds

(1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 98047176
(1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile
CID 8607229
(1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8606817
3,4-difluoro-3,4-dimethylpyrrolidine-2,5-dione
CID 20593696
(1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile
CID 51616225
(1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
CID 98640647
(1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
CID 723198
1-cyano-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
CID 15431013
3-ethyl-4-(methoxyamino)-2,5-dioxoimidazolidine-4-carbonitrile
CID 46737744
(3S,4S,5R)-5-ethyl-3,4-dimethyl-2-oxooxolane-3-carbonitrile
CID 90207211
2'-imino-2,4'-dioxospiro[1H-indole-3,6'-3-azabicyclo[3.1.0]hexane]-1',5'-dicarbonitrile
CID 146680270
(3S,5S)-4,4-dimethyl-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 86309063

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 6994319) is (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is CC1(C)[C@]2(C#N)C(=O)NC(=O)[C@]12C#N.
What is the InChIKey of (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is FOMVWDRGKOOUGP-DTORHVGOSA-N. The full InChI is InChI=1S/C9H7N3O2/c1-7(2)8(3-10)5(13)12-6(14)9(7,8)4-11/h1-2H3,(H,12,13,14)/t8-,9+.
What are the key properties of (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
(1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile has a molecular weight of 189.17 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 6994319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).