4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile

C18H20N2O3 — CID 77394126

IUPAC4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C18H20N2O3/c1-13(15-4-2-14(12-19)3-5-15)20-11-10-18(23-17(20)22)8-6-16(21)7-9-18/h2-5,13H,6-11H2,1H3
InChIKeyUQPZYQOCGNLDMA-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.34
Rot. Bonds2

About 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile

4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile (PubChem CID 77394126) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
PubChem CID77394126
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C18H20N2O3/c1-13(15-4-2-14(12-19)3-5-15)20-11-10-18(23-17(20)22)8-6-16(21)7-9-18/h2-5,13H,6-11H2,1H3
InChIKeyUQPZYQOCGNLDMA-UHFFFAOYSA-N
XLogP3.34
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile (CID 77394126) is 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile is CC(c1ccc(C#N)cc1)N1CCC2(CCC(=O)CC2)OC1=O.
What is the InChIKey of 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile?
The InChIKey is UQPZYQOCGNLDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13(15-4-2-14(12-19)3-5-15)20-11-10-18(23-17(20)22)8-6-16(21)7-9-18/h2-5,13H,6-11H2,1H3.
What are the key properties of 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile?
4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile has a molecular weight of 312.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile is sourced from PubChem (CID 77394126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).