1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one

C10H13IN2O2 — CID 166721647

IUPAC1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCNCC1(I)C(=O)C=C
InChIInChI=1S/C10H13IN2O2/c1-3-8(14)10(11)7-12-5-6-13(10)9(15)4-2/h3-4,12H,1-2,5-7H2
InChIKeyCHRJZNKOSHBCEQ-UHFFFAOYSA-N
MW320.13 g/mol
LogP0.49
Rot. Bonds3

About 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one

1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one (PubChem CID 166721647) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one
PubChem CID166721647
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Name1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCNCC1(I)C(=O)C=C
InChIInChI=1S/C10H13IN2O2/c1-3-8(14)10(11)7-12-5-6-13(10)9(15)4-2/h3-4,12H,1-2,5-7H2
InChIKeyCHRJZNKOSHBCEQ-UHFFFAOYSA-N
XLogP0.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[[2,2-di(prop-2-enoyl)piperazin-1-yl]methyl]prop-2-enoic acid
CID 67229124
2-tert-butyl-2-iodopiperazine-1-carboxylic acid
CID 67738141
1-(2,2-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 123423151
2-prop-2-enoylpiperazine-2-carboxylic acid
CID 175987338
1-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-en-1-one;ethane
CID 176701757
4,4-dimethylpiperidine;1-piperidin-1-ylprop-2-en-1-one
CID 175432940
1-[(2S)-2-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 178149629
(2S)-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 23568516
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
1,4-dimethoxybenzene;1-piperazin-1-ylprop-2-en-1-one
CID 174975795
1-piperazin-1-ylprop-2-en-1-one;toluene
CID 160562022
2-tert-butyl-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 77277312

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one (CID 166721647) is 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one is C=CC(=O)N1CCNCC1(I)C(=O)C=C.
What is the InChIKey of 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one?
The InChIKey is CHRJZNKOSHBCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c1-3-8(14)10(11)7-12-5-6-13(10)9(15)4-2/h3-4,12H,1-2,5-7H2.
What are the key properties of 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one?
1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one has a molecular weight of 320.13 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-1-prop-2-enoylpiperazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 166721647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).