3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile

C13H14N2O2 — CID 62094621

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
SMILESCC(CC#N)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H14N2O2/c1-7(4-5-14)15-12(16)10-8-2-3-9(6-8)11(10)13(15)17/h2-3,7-11H,4,6H2,1H3
InChIKeyWLWCYWUFSUOOET-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.10
Rot. Bonds2

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile (PubChem CID 62094621) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
PubChem CID62094621
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
SMILESCC(CC#N)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H14N2O2/c1-7(4-5-14)15-12(16)10-8-2-3-9(6-8)11(10)13(15)17/h2-3,7-11H,4,6H2,1H3
InChIKeyWLWCYWUFSUOOET-UHFFFAOYSA-N
XLogP1.10
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mgk 264
CID 101008927
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CID 8227
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2-[3-(4-Methyl-1-piperidinyl)-3-oxopropyl]-3A,4,7,7A-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
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2-(2-(dimethylamino)ethyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 547574
2-Norbornene-5,6-dicarboximide, N-(diethylaminoethyl)-
CID 95704
2-Pentyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 36432
1,2,3,6-tetrahydro-N-octyl-3,6-methanophthalimide
CID 94343
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 315735
4-[3-(2,6-Dimethylpiperidin-1-yl)-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5191099
2-[(2Z)-3-chlorobut-2-en-1-yl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 5737659

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile (CID 62094621) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile is CC(CC#N)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile?
The InChIKey is WLWCYWUFSUOOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-7(4-5-14)15-12(16)10-8-2-3-9(6-8)11(10)13(15)17/h2-3,7-11H,4,6H2,1H3.
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile has a molecular weight of 230.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile is sourced from PubChem (CID 62094621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).