5-(3,5-dioxopiperazin-1-yl)pentanenitrile

C9H13N3O2 — CID 66085661

IUPAC5-(3,5-dioxopiperazin-1-yl)pentanenitrile
SMILESN#CCCCCN1CC(=O)NC(=O)C1
InChIInChI=1S/C9H13N3O2/c10-4-2-1-3-5-12-6-8(13)11-9(14)7-12/h1-3,5-7H2,(H,11,13,14)
InChIKeyYAECZVPREPOBNY-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.36
Rot. Bonds4

About 5-(3,5-dioxopiperazin-1-yl)pentanenitrile

5-(3,5-dioxopiperazin-1-yl)pentanenitrile (PubChem CID 66085661) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-(3,5-dioxopiperazin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(3,5-dioxopiperazin-1-yl)pentanenitrile
PubChem CID66085661
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name5-(3,5-dioxopiperazin-1-yl)pentanenitrile
SMILESN#CCCCCN1CC(=O)NC(=O)C1
InChIInChI=1S/C9H13N3O2/c10-4-2-1-3-5-12-6-8(13)11-9(14)7-12/h1-3,5-7H2,(H,11,13,14)
InChIKeyYAECZVPREPOBNY-UHFFFAOYSA-N
XLogP-0.36
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxopiperazin-1-yl)pentanenitrile?
The IUPAC name of 5-(3,5-dioxopiperazin-1-yl)pentanenitrile (CID 66085661) is 5-(3,5-dioxopiperazin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(3,5-dioxopiperazin-1-yl)pentanenitrile?
The canonical SMILES for 5-(3,5-dioxopiperazin-1-yl)pentanenitrile is N#CCCCCN1CC(=O)NC(=O)C1.
What is the InChIKey of 5-(3,5-dioxopiperazin-1-yl)pentanenitrile?
The InChIKey is YAECZVPREPOBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-4-2-1-3-5-12-6-8(13)11-9(14)7-12/h1-3,5-7H2,(H,11,13,14).
What are the key properties of 5-(3,5-dioxopiperazin-1-yl)pentanenitrile?
5-(3,5-dioxopiperazin-1-yl)pentanenitrile has a molecular weight of 195.22 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxopiperazin-1-yl)pentanenitrile is sourced from PubChem (CID 66085661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).