3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile

C8H11N3O2 — CID 115825058

IUPAC3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile
SMILESCN1CC(=O)N(CCC#N)CC1=O
InChIInChI=1S/C8H11N3O2/c1-10-5-8(13)11(4-2-3-9)6-7(10)12/h2,4-6H2,1H3
InChIKeyLVHCTCBEEMEUJT-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.80
Rot. Bonds2

About 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile

3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile (PubChem CID 115825058) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile
PubChem CID115825058
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile
SMILESCN1CC(=O)N(CCC#N)CC1=O
InChIInChI=1S/C8H11N3O2/c1-10-5-8(13)11(4-2-3-9)6-7(10)12/h2,4-6H2,1H3
InChIKeyLVHCTCBEEMEUJT-UHFFFAOYSA-N
XLogP-0.80
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile?
The IUPAC name of 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile (CID 115825058) is 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile?
The canonical SMILES for 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile is CN1CC(=O)N(CCC#N)CC1=O.
What is the InChIKey of 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile?
The InChIKey is LVHCTCBEEMEUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-10-5-8(13)11(4-2-3-9)6-7(10)12/h2,4-6H2,1H3.
What are the key properties of 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile?
3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile has a molecular weight of 181.19 g/mol, XLogP of -0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile is sourced from PubChem (CID 115825058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).