1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one

C8H13IN2O — CID 70474304

IUPAC1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CI)CC1
InChIInChI=1S/C8H13IN2O/c1-2-8(12)11-5-3-10(7-9)4-6-11/h2H,1,3-7H2
InChIKeyQLRNHCDCCMDGFV-UHFFFAOYSA-N
MW280.11 g/mol
LogP0.71
Rot. Bonds2

About 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 70474304) has the molecular formula C8H13IN2O and a molecular weight of 280.11 g/mol. Its IUPAC name is 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID70474304
Molecular FormulaC8H13IN2O
Molecular Weight280.11 g/mol
Exact Mass280.01
IUPAC Name1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CI)CC1
InChIInChI=1S/C8H13IN2O/c1-2-8(12)11-5-3-10(7-9)4-6-11/h2H,1,3-7H2
InChIKeyQLRNHCDCCMDGFV-UHFFFAOYSA-N
XLogP0.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-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
Piperazine, 1-(1-oxo-2-propenyl)-4-propyl-(9CI)
CID 18793249
1-(4-Acetylpiperazin-1-yl)prop-2-en-1-one
CID 23034646
1-(3-Fluoro-4-methylpiperazin-1-yl)prop-2-en-1-one
CID 148344273
1-[3-(Fluoromethyl)-4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one
CID 166698663
1-[(2R)-2-(fluoromethyl)-4-iodopiperazin-1-yl]prop-2-en-1-one
CID 167122543
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
1-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]prop-2-en-1-one
CID 43616583
1-[4-(2,2,2-Trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932489
1-(4-Methylpiperazin-1-yl)but-2-en-1-one
CID 1533108
(E)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 1533109

Frequently Asked Questions

What is the IUPAC name of 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one (CID 70474304) is 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CI)CC1.
What is the InChIKey of 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QLRNHCDCCMDGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN2O/c1-2-8(12)11-5-3-10(7-9)4-6-11/h2H,1,3-7H2.
What are the key properties of 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 280.11 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(iodomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70474304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).