3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile

C12H16N2O2 — CID 103551858

IUPAC3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile
SMILESCCC(CC#N)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C12H16N2O2/c1-2-10(5-6-13)14-11(15)8-3-4-9(7-8)12(14)16/h8-10H,2-5,7H2,1H3
InChIKeyIPHDIQULPBMAGM-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.46
Rot. Bonds3

About 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile

3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile (PubChem CID 103551858) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile.

Molecular Properties

Compound Name3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile
PubChem CID103551858
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile
SMILESCCC(CC#N)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C12H16N2O2/c1-2-10(5-6-13)14-11(15)8-3-4-9(7-8)12(14)16/h8-10H,2-5,7H2,1H3
InChIKeyIPHDIQULPBMAGM-UHFFFAOYSA-N
XLogP1.46
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile?
The IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile (CID 103551858) is 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile.
What is the SMILES notation for 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile?
The canonical SMILES for 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile is CCC(CC#N)N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile?
The InChIKey is IPHDIQULPBMAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-10(5-6-13)14-11(15)8-3-4-9(7-8)12(14)16/h8-10H,2-5,7H2,1H3.
What are the key properties of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile?
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile has a molecular weight of 220.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)pentanenitrile is sourced from PubChem (CID 103551858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).