(1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile

C13H13N3O2 — CID 8607229

IUPAC(1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile
SMILESN#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C21CCCCCC1
InChIInChI=1S/C13H13N3O2/c14-7-12-9(17)16-10(18)13(12,8-15)11(12)5-3-1-2-4-6-11/h1-6H2,(H,16,17,18)/t12-,13+
InChIKeyUUIAJIGPFPTWTF-BETUJISGSA-N
MW243.27 g/mol
LogP1.02
Rot. Bonds

About (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile

(1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile (PubChem CID 8607229) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile
PubChem CID8607229
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name(1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile
SMILESN#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C21CCCCCC1
InChIInChI=1S/C13H13N3O2/c14-7-12-9(17)16-10(18)13(12,8-15)11(12)5-3-1-2-4-6-11/h1-6H2,(H,16,17,18)/t12-,13+
InChIKeyUUIAJIGPFPTWTF-BETUJISGSA-N
XLogP1.02
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 6994319
1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile
CID 61123539
4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decane-4-carbonitrile
CID 45091872
3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone
CID 71358860
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
CID 55170024
1-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)cyclopentane-1-carbonitrile
CID 66073478
1-(dimethylamino)cyclooctane-1-carbonitrile
CID 43802603
8,11-diazaspiro[5.6]dodecane-7,12-dione
CID 82469216
6-azadispiro[2.0.34.33]decane-5,7-dione
CID 19899295
(1S,5R)-5-carbamoyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-1-carboxylic acid
CID 98117591
1-(3,5-dioxomorpholin-4-yl)cyclohexane-1-carbonitrile
CID 61328742
1-bromocyclooctane-1-carbonitrile
CID 83086716

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile?
The IUPAC name of (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile (CID 8607229) is (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile is N#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C21CCCCCC1.
What is the InChIKey of (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile?
The InChIKey is UUIAJIGPFPTWTF-BETUJISGSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-7-12-9(17)16-10(18)13(12,8-15)11(12)5-3-1-2-4-6-11/h1-6H2,(H,16,17,18)/t12-,13+.
What are the key properties of (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile?
(1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,1'-cycloheptane]-1,5-dicarbonitrile is sourced from PubChem (CID 8607229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).