3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one

C8H12INO — CID 173171873

IUPAC3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCC(=CI)C(=O)N1CCCC1
InChIInChI=1S/C8H12INO/c1-7(6-9)8(11)10-4-2-3-5-10/h6H,2-5H2,1H3
InChIKeyIRAXUCSOLCPVIM-UHFFFAOYSA-N
MW265.09 g/mol
LogP1.95
Rot. Bonds1

About 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one

3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 173171873) has the molecular formula C8H12INO and a molecular weight of 265.09 g/mol. Its IUPAC name is 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID173171873
Molecular FormulaC8H12INO
Molecular Weight265.09 g/mol
Exact Mass265.00
IUPAC Name3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCC(=CI)C(=O)N1CCCC1
InChIInChI=1S/C8H12INO/c1-7(6-9)8(11)10-4-2-3-5-10/h6H,2-5H2,1H3
InChIKeyIRAXUCSOLCPVIM-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.09
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
4-methyl-1-pyrrolidin-1-ylpent-3-ene-1,2-dione
CID 150340291
1-(azepan-1-yl)-2-methylprop-2-en-1-one
CID 22146478
acetaldehyde;1-pyrrolidin-1-ylethanone
CID 144643682
3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 71318871
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
1-pyrrolidin-1-ylpentane-1,2,4-trione
CID 86731962
(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
2-hydroxyimino-1-piperidin-1-ylpropan-1-one
CID 71404866
1-(azetidin-1-yl)ethanone
CID 14061673
propane;1-pyrrolidin-1-ylethanone
CID 143432619
2-oxo-N-prop-1-en-2-yl-2-pyrrolidin-1-ylacetamide
CID 89129366

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one (CID 173171873) is 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one is CC(=CI)C(=O)N1CCCC1.
What is the InChIKey of 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is IRAXUCSOLCPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO/c1-7(6-9)8(11)10-4-2-3-5-10/h6H,2-5H2,1H3.
What are the key properties of 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 265.09 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 173171873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).