(E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride

C10H17ClN2O — CID 118046415

IUPAC(E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride
SMILESCl.O=C(/C=C/N1CCNCC1)C1CC1
InChIInChI=1S/C10H16N2O.ClH/c13-10(9-1-2-9)3-6-12-7-4-11-5-8-12;/h3,6,9,11H,1-2,4-5,7-8H2;1H/b6-3+;
InChIKeyDXXDKIMHZLWQMV-ZIKNSQGESA-N
MW216.71 g/mol
LogP0.81
Rot. Bonds3

About (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride

(E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride (PubChem CID 118046415) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride
PubChem CID118046415
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name(E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride
SMILESCl.O=C(/C=C/N1CCNCC1)C1CC1
InChIInChI=1S/C10H16N2O.ClH/c13-10(9-1-2-9)3-6-12-7-4-11-5-8-12;/h3,6,9,11H,1-2,4-5,7-8H2;1H/b6-3+;
InChIKeyDXXDKIMHZLWQMV-ZIKNSQGESA-N
XLogP0.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride (CID 118046415) is (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride is Cl.O=C(/C=C/N1CCNCC1)C1CC1.
What is the InChIKey of (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride?
The InChIKey is DXXDKIMHZLWQMV-ZIKNSQGESA-N. The full InChI is InChI=1S/C10H16N2O.ClH/c13-10(9-1-2-9)3-6-12-7-4-11-5-8-12;/h3,6,9,11H,1-2,4-5,7-8H2;1H/b6-3+;.
What are the key properties of (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride?
(E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride has a molecular weight of 216.71 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-3-piperazin-1-ylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 118046415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).