3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile

C10H12N4O2 — CID 59557663

IUPAC3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile
SMILESN#CCCN1CC(=O)N(CCC#N)CC1=O
InChIInChI=1S/C10H12N4O2/c11-3-1-5-13-7-10(16)14(6-2-4-12)8-9(13)15/h1-2,5-8H2
InChIKeyMICYXQXJFZQOOS-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.52
Rot. Bonds4

About 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile

3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile (PubChem CID 59557663) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile
PubChem CID59557663
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile
SMILESN#CCCN1CC(=O)N(CCC#N)CC1=O
InChIInChI=1S/C10H12N4O2/c11-3-1-5-13-7-10(16)14(6-2-4-12)8-9(13)15/h1-2,5-8H2
InChIKeyMICYXQXJFZQOOS-UHFFFAOYSA-N
XLogP-0.52
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile (CID 59557663) is 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile is N#CCCN1CC(=O)N(CCC#N)CC1=O.
What is the InChIKey of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile?
The InChIKey is MICYXQXJFZQOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c11-3-1-5-13-7-10(16)14(6-2-4-12)8-9(13)15/h1-2,5-8H2.
What are the key properties of 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile?
3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile has a molecular weight of 220.23 g/mol, XLogP of -0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoethyl)-2,5-dioxopiperazin-1-yl]propanenitrile is sourced from PubChem (CID 59557663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).