4-methyl-3-oxopiperazine-1-carbonyl chloride

C6H9ClN2O2 — CID 15582244

IUPAC4-methyl-3-oxopiperazine-1-carbonyl chloride
SMILESCN1CCN(C(=O)Cl)CC1=O
InChIInChI=1S/C6H9ClN2O2/c1-8-2-3-9(6(7)11)4-5(8)10/h2-4H2,1H3
InChIKeyPOYMRPHGMPACFZ-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.12
Rot. Bonds

About 4-methyl-3-oxopiperazine-1-carbonyl chloride

4-methyl-3-oxopiperazine-1-carbonyl chloride (PubChem CID 15582244) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 4-methyl-3-oxopiperazine-1-carbonyl chloride.

Molecular Properties

Compound Name4-methyl-3-oxopiperazine-1-carbonyl chloride
PubChem CID15582244
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name4-methyl-3-oxopiperazine-1-carbonyl chloride
SMILESCN1CCN(C(=O)Cl)CC1=O
InChIInChI=1S/C6H9ClN2O2/c1-8-2-3-9(6(7)11)4-5(8)10/h2-4H2,1H3
InChIKeyPOYMRPHGMPACFZ-UHFFFAOYSA-N
XLogP0.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxopiperazine-1-carbonyl chloride?
The IUPAC name of 4-methyl-3-oxopiperazine-1-carbonyl chloride (CID 15582244) is 4-methyl-3-oxopiperazine-1-carbonyl chloride.
What is the SMILES notation for 4-methyl-3-oxopiperazine-1-carbonyl chloride?
The canonical SMILES for 4-methyl-3-oxopiperazine-1-carbonyl chloride is CN1CCN(C(=O)Cl)CC1=O.
What is the InChIKey of 4-methyl-3-oxopiperazine-1-carbonyl chloride?
The InChIKey is POYMRPHGMPACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c1-8-2-3-9(6(7)11)4-5(8)10/h2-4H2,1H3.
What are the key properties of 4-methyl-3-oxopiperazine-1-carbonyl chloride?
4-methyl-3-oxopiperazine-1-carbonyl chloride has a molecular weight of 176.60 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxopiperazine-1-carbonyl chloride is sourced from PubChem (CID 15582244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).