2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile

C15H16N2O2 — CID 103430324

IUPAC2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
SMILESCCCC(C#N)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H16N2O2/c1-4-5-11(8-16)17-14(18)12-9(2)6-7-10(3)13(12)15(17)19/h6-7,11H,4-5H2,1-3H3
InChIKeyJBEZILOQEKTAGF-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.59
Rot. Bonds3

About 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile

2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile (PubChem CID 103430324) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile.

Molecular Properties

Compound Name2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
PubChem CID103430324
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
SMILESCCCC(C#N)N1C(=O)c2c(C)ccc(C)c2C1=O
InChIInChI=1S/C15H16N2O2/c1-4-5-11(8-16)17-14(18)12-9(2)6-7-10(3)13(12)15(17)19/h6-7,11H,4-5H2,1-3H3
InChIKeyJBEZILOQEKTAGF-UHFFFAOYSA-N
XLogP2.59
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.59
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-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile?
The IUPAC name of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile (CID 103430324) is 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile.
What is the SMILES notation for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile?
The canonical SMILES for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile is CCCC(C#N)N1C(=O)c2c(C)ccc(C)c2C1=O.
What is the InChIKey of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile?
The InChIKey is JBEZILOQEKTAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-4-5-11(8-16)17-14(18)12-9(2)6-7-10(3)13(12)15(17)19/h6-7,11H,4-5H2,1-3H3.
What are the key properties of 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile?
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile has a molecular weight of 256.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile is sourced from PubChem (CID 103430324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).