3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile

C10H12N2O3 — CID 102689681

IUPAC3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C10H12N2O3/c1-6(4-11)5-12-9(13)7-2-3-8(15-7)10(12)14/h6-8H,2-3,5H2,1H3
InChIKeyHDSUQYFAYBQRAW-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.06
Rot. Bonds2

About 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile

3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile (PubChem CID 102689681) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile
PubChem CID102689681
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C10H12N2O3/c1-6(4-11)5-12-9(13)7-2-3-8(15-7)10(12)14/h6-8H,2-3,5H2,1H3
InChIKeyHDSUQYFAYBQRAW-UHFFFAOYSA-N
XLogP0.06
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.06
H-Bond Donors ≤ 50
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 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile (CID 102689681) is 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile is CC(C#N)CN1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile?
The InChIKey is HDSUQYFAYBQRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-6(4-11)5-12-9(13)7-2-3-8(15-7)10(12)14/h6-8H,2-3,5H2,1H3.
What are the key properties of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile?
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile has a molecular weight of 208.22 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile is sourced from PubChem (CID 102689681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).