2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile

C13H18N2O2 — CID 54904357

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile
SMILESCCCC(C#N)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C13H18N2O2/c1-2-5-9(8-14)15-12(16)10-6-3-4-7-11(10)13(15)17/h9-11H,2-7H2,1H3
InChIKeyFRVKRRGHPREBGQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.85
Rot. Bonds3

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile (PubChem CID 54904357) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile
PubChem CID54904357
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile
SMILESCCCC(C#N)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C13H18N2O2/c1-2-5-9(8-14)15-12(16)10-6-3-4-7-11(10)13(15)17/h9-11H,2-7H2,1H3
InChIKeyFRVKRRGHPREBGQ-UHFFFAOYSA-N
XLogP1.85
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.85
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 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile (CID 54904357) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile is CCCC(C#N)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile?
The InChIKey is FRVKRRGHPREBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-5-9(8-14)15-12(16)10-6-3-4-7-11(10)13(15)17/h9-11H,2-7H2,1H3.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile has a molecular weight of 234.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentanenitrile is sourced from PubChem (CID 54904357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).