1-(4-chloropiperazin-1-yl)prop-2-en-1-one

C7H11ClN2O — CID 135183450

IUPAC1-(4-chloropiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cl)CC1
InChIInChI=1S/C7H11ClN2O/c1-2-7(11)9-3-5-10(8)6-4-9/h2H,1,3-6H2
InChIKeyZVDYJYWQPVLCLN-UHFFFAOYSA-N
MW174.63 g/mol
LogP0.47
Rot. Bonds1

About 1-(4-chloropiperazin-1-yl)prop-2-en-1-one

1-(4-chloropiperazin-1-yl)prop-2-en-1-one (PubChem CID 135183450) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 1-(4-chloropiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloropiperazin-1-yl)prop-2-en-1-one
PubChem CID135183450
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name1-(4-chloropiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cl)CC1
InChIInChI=1S/C7H11ClN2O/c1-2-7(11)9-3-5-10(8)6-4-9/h2H,1,3-6H2
InChIKeyZVDYJYWQPVLCLN-UHFFFAOYSA-N
XLogP0.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(acryloyl)piperazine
CID 193422
1-(4-Methylpiperazin-1-yl)prop-2-en-1-one
CID 13742939
1-(Piperazin-1-yl)prop-2-en-1-one
CID 11963076
Piperazine, 1-(1-oxo-2-propenyl)-4-propyl-(9CI)
CID 18793249
1-(4-Acetylpiperazin-1-yl)prop-2-en-1-one
CID 23034646
N,N-di(ethyl)prop-2-enamide;yttrium
CID 135023592
1-(3-Fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one
CID 148344273
1-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]prop-2-en-1-one
CID 43616583
1-(4,4-Dimethylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 13742941
1-(4-Ethylpiperazin-1-yl)prop-2-en-1-one
CID 18793269
4-Prop-2-enoylpiperazine-1-carbonyl chloride
CID 19349353
4-Prop-2-enoylpiperazine-1-carbaldehyde
CID 23034692

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-chloropiperazin-1-yl)prop-2-en-1-one (CID 135183450) is 1-(4-chloropiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chloropiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chloropiperazin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCN(Cl)CC1.
What is the InChIKey of 1-(4-chloropiperazin-1-yl)prop-2-en-1-one?
The InChIKey is ZVDYJYWQPVLCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-2-7(11)9-3-5-10(8)6-4-9/h2H,1,3-6H2.
What are the key properties of 1-(4-chloropiperazin-1-yl)prop-2-en-1-one?
1-(4-chloropiperazin-1-yl)prop-2-en-1-one has a molecular weight of 174.63 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 135183450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).