3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile

C14H12N6O2 — CID 8520027

IUPAC3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C14H12N6O2/c15-7-3-8-20-17-12(16-18-20)6-9-19-13(21)10-4-1-2-5-11(10)14(19)22/h1-2,4-5H,3,6,8-9H2
InChIKeyCPEXFGBYUNVNHL-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.43
Rot. Bonds5

About 3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile

3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile (PubChem CID 8520027) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile
PubChem CID8520027
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C14H12N6O2/c15-7-3-8-20-17-12(16-18-20)6-9-19-13(21)10-4-1-2-5-11(10)14(19)22/h1-2,4-5H,3,6,8-9H2
InChIKeyCPEXFGBYUNVNHL-UHFFFAOYSA-N
XLogP0.43
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile (CID 8520027) is 3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile is N#CCCn1nnc(CCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile?
The InChIKey is CPEXFGBYUNVNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c15-7-3-8-20-17-12(16-18-20)6-9-19-13(21)10-4-1-2-5-11(10)14(19)22/h1-2,4-5H,3,6,8-9H2.
What are the key properties of 3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile?
3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile has a molecular weight of 296.29 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 8520027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).