3-chloro-1-piperazin-1-ylpropane-1,2-dione

C7H11ClN2O2 — CID 20547455

IUPAC3-chloro-1-piperazin-1-ylpropane-1,2-dione
SMILESO=C(CCl)C(=O)N1CCNCC1
InChIInChI=1S/C7H11ClN2O2/c8-5-6(11)7(12)10-3-1-9-2-4-10/h9H,1-5H2
InChIKeyPCDFCQHAZFKRGI-UHFFFAOYSA-N
MW190.63 g/mol
LogP-0.77
Rot. Bonds2

About 3-chloro-1-piperazin-1-ylpropane-1,2-dione

3-chloro-1-piperazin-1-ylpropane-1,2-dione (PubChem CID 20547455) has the molecular formula C7H11ClN2O2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 3-chloro-1-piperazin-1-ylpropane-1,2-dione.

Molecular Properties

Compound Name3-chloro-1-piperazin-1-ylpropane-1,2-dione
PubChem CID20547455
Molecular FormulaC7H11ClN2O2
Molecular Weight190.63 g/mol
Exact Mass190.05
IUPAC Name3-chloro-1-piperazin-1-ylpropane-1,2-dione
SMILESO=C(CCl)C(=O)N1CCNCC1
InChIInChI=1S/C7H11ClN2O2/c8-5-6(11)7(12)10-3-1-9-2-4-10/h9H,1-5H2
InChIKeyPCDFCQHAZFKRGI-UHFFFAOYSA-N
XLogP-0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-piperazin-1-ylpropane-1,2-dione?
The IUPAC name of 3-chloro-1-piperazin-1-ylpropane-1,2-dione (CID 20547455) is 3-chloro-1-piperazin-1-ylpropane-1,2-dione.
What is the SMILES notation for 3-chloro-1-piperazin-1-ylpropane-1,2-dione?
The canonical SMILES for 3-chloro-1-piperazin-1-ylpropane-1,2-dione is O=C(CCl)C(=O)N1CCNCC1.
What is the InChIKey of 3-chloro-1-piperazin-1-ylpropane-1,2-dione?
The InChIKey is PCDFCQHAZFKRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2/c8-5-6(11)7(12)10-3-1-9-2-4-10/h9H,1-5H2.
What are the key properties of 3-chloro-1-piperazin-1-ylpropane-1,2-dione?
3-chloro-1-piperazin-1-ylpropane-1,2-dione has a molecular weight of 190.63 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-piperazin-1-ylpropane-1,2-dione is sourced from PubChem (CID 20547455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).