2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile

C11H14N2O2 — CID 63267019

IUPAC2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile
SMILESCCCC(C#N)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H14N2O2/c1-4-5-9(6-12)13-10(14)7(2)8(3)11(13)15/h9H,4-5H2,1-3H3
InChIKeyDMXCVBSOSXFVCZ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.38
Rot. Bonds3

About 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile

2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile (PubChem CID 63267019) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile
PubChem CID63267019
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile
SMILESCCCC(C#N)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H14N2O2/c1-4-5-9(6-12)13-10(14)7(2)8(3)11(13)15/h9H,4-5H2,1-3H3
InChIKeyDMXCVBSOSXFVCZ-UHFFFAOYSA-N
XLogP1.38
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.38
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-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile?
The IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile (CID 63267019) is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile.
What is the SMILES notation for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile?
The canonical SMILES for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile is CCCC(C#N)N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile?
The InChIKey is DMXCVBSOSXFVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-4-5-9(6-12)13-10(14)7(2)8(3)11(13)15/h9H,4-5H2,1-3H3.
What are the key properties of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile?
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile has a molecular weight of 206.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile is sourced from PubChem (CID 63267019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).