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

C9H7N3O2 — CID 8606817

IUPAC(1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCCC1[C@]2(C#N)C(=O)NC(=O)[C@]12C#N
InChIInChI=1S/C9H7N3O2/c1-2-5-8(3-10)6(13)12-7(14)9(5,8)4-11/h5H,2H2,1H3,(H,12,13,14)/t5?,8-,9+
InChIKeyDEOJTUCSVIPLTR-MWAXWRIZSA-N
MW189.17 g/mol
LogP-0.30
Rot. Bonds1

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

(1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (PubChem CID 8606817) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is (1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
PubChem CID8606817
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name(1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
SMILESCCC1[C@]2(C#N)C(=O)NC(=O)[C@]12C#N
InChIInChI=1S/C9H7N3O2/c1-2-5-8(3-10)6(13)12-7(14)9(5,8)4-11/h5H,2H2,1H3,(H,12,13,14)/t5?,8-,9+
InChIKeyDEOJTUCSVIPLTR-MWAXWRIZSA-N
XLogP-0.30
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The IUPAC name of (1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile (CID 8606817) is (1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is CCC1[C@]2(C#N)C(=O)NC(=O)[C@]12C#N.
What is the InChIKey of (1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
The InChIKey is DEOJTUCSVIPLTR-MWAXWRIZSA-N. The full InChI is InChI=1S/C9H7N3O2/c1-2-5-8(3-10)6(13)12-7(14)9(5,8)4-11/h5H,2H2,1H3,(H,12,13,14)/t5?,8-,9+.
What are the key properties of (1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile?
(1S,5R)-6-ethyl-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, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-ethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile is sourced from PubChem (CID 8606817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).