3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile

C13H12N2O3 — CID 600599

IUPAC3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile
SMILESN#CCCN1C(=O)C2(OCCO2)c2ccccc21
InChIInChI=1S/C13H12N2O3/c14-6-3-7-15-11-5-2-1-4-10(11)13(12(15)16)17-8-9-18-13/h1-2,4-5H,3,7-9H2
InChIKeyYCHGSBLEZBFNAF-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.15
Rot. Bonds2

About 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile

3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile (PubChem CID 600599) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile.

Molecular Properties

Compound Name3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile
PubChem CID600599
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile
SMILESN#CCCN1C(=O)C2(OCCO2)c2ccccc21
InChIInChI=1S/C13H12N2O3/c14-6-3-7-15-11-5-2-1-4-10(11)13(12(15)16)17-8-9-18-13/h1-2,4-5H,3,7-9H2
InChIKeyYCHGSBLEZBFNAF-UHFFFAOYSA-N
XLogP1.15
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile?
The IUPAC name of 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile (CID 600599) is 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile.
What is the SMILES notation for 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile?
The canonical SMILES for 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile is N#CCCN1C(=O)C2(OCCO2)c2ccccc21.
What is the InChIKey of 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile?
The InChIKey is YCHGSBLEZBFNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-6-3-7-15-11-5-2-1-4-10(11)13(12(15)16)17-8-9-18-13/h1-2,4-5H,3,7-9H2.
What are the key properties of 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile?
3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile has a molecular weight of 244.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)propanenitrile is sourced from PubChem (CID 600599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).