4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione

C8H13ClN2O3 — CID 54581543

IUPAC4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)C(=O)N(CCO)CC(=O)N1Cl
InChIInChI=1S/C8H13ClN2O3/c1-8(2)7(14)10(3-4-12)5-6(13)11(8)9/h12H,3-5H2,1-2H3
InChIKeyTUTRAMZUORQNJK-UHFFFAOYSA-N
MW220.66 g/mol
LogP-0.42
Rot. Bonds2

About 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione

4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione (PubChem CID 54581543) has the molecular formula C8H13ClN2O3 and a molecular weight of 220.66 g/mol. Its IUPAC name is 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione
PubChem CID54581543
Molecular FormulaC8H13ClN2O3
Molecular Weight220.66 g/mol
Exact Mass220.06
IUPAC Name4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione
SMILESCC1(C)C(=O)N(CCO)CC(=O)N1Cl
InChIInChI=1S/C8H13ClN2O3/c1-8(2)7(14)10(3-4-12)5-6(13)11(8)9/h12H,3-5H2,1-2H3
InChIKeyTUTRAMZUORQNJK-UHFFFAOYSA-N
XLogP-0.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione?
The IUPAC name of 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione (CID 54581543) is 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione?
The canonical SMILES for 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione is CC1(C)C(=O)N(CCO)CC(=O)N1Cl.
What is the InChIKey of 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione?
The InChIKey is TUTRAMZUORQNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O3/c1-8(2)7(14)10(3-4-12)5-6(13)11(8)9/h12H,3-5H2,1-2H3.
What are the key properties of 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione?
4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione has a molecular weight of 220.66 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-hydroxyethyl)-3,3-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 54581543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).