4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile

C9H15N3O — CID 130921073

IUPAC4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile
SMILESCC1CN(CCCC#N)CC(=O)N1
InChIInChI=1S/C9H15N3O/c1-8-6-12(5-3-2-4-10)7-9(13)11-8/h8H,2-3,5-7H2,1H3,(H,11,13)
InChIKeyTVYABOJBDGKICW-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.11
Rot. Bonds3

About 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile

4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile (PubChem CID 130921073) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile
PubChem CID130921073
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile
SMILESCC1CN(CCCC#N)CC(=O)N1
InChIInChI=1S/C9H15N3O/c1-8-6-12(5-3-2-4-10)7-9(13)11-8/h8H,2-3,5-7H2,1H3,(H,11,13)
InChIKeyTVYABOJBDGKICW-UHFFFAOYSA-N
XLogP0.11
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile?
The IUPAC name of 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile (CID 130921073) is 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile?
The canonical SMILES for 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile is CC1CN(CCCC#N)CC(=O)N1.
What is the InChIKey of 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile?
The InChIKey is TVYABOJBDGKICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-8-6-12(5-3-2-4-10)7-9(13)11-8/h8H,2-3,5-7H2,1H3,(H,11,13).
What are the key properties of 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile?
4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile has a molecular weight of 181.24 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-oxopiperazin-1-yl)butanenitrile is sourced from PubChem (CID 130921073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).