1-hexylpiperazine-2,3-dione

C10H18N2O2 — CID 12542705

IUPAC1-hexylpiperazine-2,3-dione
SMILESCCCCCCN1CCNC(=O)C1=O
InChIInChI=1S/C10H18N2O2/c1-2-3-4-5-7-12-8-6-11-9(13)10(12)14/h2-8H2,1H3,(H,11,13)
InChIKeyLEGKFISXVXXZJQ-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.53
Rot. Bonds5

About 1-hexylpiperazine-2,3-dione

1-hexylpiperazine-2,3-dione (PubChem CID 12542705) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-hexylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-hexylpiperazine-2,3-dione
PubChem CID12542705
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-hexylpiperazine-2,3-dione
SMILESCCCCCCN1CCNC(=O)C1=O
InChIInChI=1S/C10H18N2O2/c1-2-3-4-5-7-12-8-6-11-9(13)10(12)14/h2-8H2,1H3,(H,11,13)
InChIKeyLEGKFISXVXXZJQ-UHFFFAOYSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexylpiperazine-2,3-dione?
The IUPAC name of 1-hexylpiperazine-2,3-dione (CID 12542705) is 1-hexylpiperazine-2,3-dione.
What is the SMILES notation for 1-hexylpiperazine-2,3-dione?
The canonical SMILES for 1-hexylpiperazine-2,3-dione is CCCCCCN1CCNC(=O)C1=O.
What is the InChIKey of 1-hexylpiperazine-2,3-dione?
The InChIKey is LEGKFISXVXXZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-3-4-5-7-12-8-6-11-9(13)10(12)14/h2-8H2,1H3,(H,11,13).
What are the key properties of 1-hexylpiperazine-2,3-dione?
1-hexylpiperazine-2,3-dione has a molecular weight of 198.27 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpiperazine-2,3-dione is sourced from PubChem (CID 12542705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).