(3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one

C9H14INO2 — CID 101412959

IUPAC(3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one
SMILESO=C1NCCC/C1=C\COCCI
InChIInChI=1S/C9H14INO2/c10-4-7-13-6-3-8-2-1-5-11-9(8)12/h3H,1-2,4-7H2,(H,11,12)/b8-3+
InChIKeyOVHGWJHHYLBTTR-FPYGCLRLSA-N
MW295.12 g/mol
LogP1.27
Rot. Bonds4

About (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one

(3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one (PubChem CID 101412959) has the molecular formula C9H14INO2 and a molecular weight of 295.12 g/mol. Its IUPAC name is (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one
PubChem CID101412959
Molecular FormulaC9H14INO2
Molecular Weight295.12 g/mol
Exact Mass295.01
IUPAC Name(3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one
SMILESO=C1NCCC/C1=C\COCCI
InChIInChI=1S/C9H14INO2/c10-4-7-13-6-3-8-2-1-5-11-9(8)12/h3H,1-2,4-7H2,(H,11,12)/b8-3+
InChIKeyOVHGWJHHYLBTTR-FPYGCLRLSA-N
XLogP1.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(fluoromethylidene)piperidin-2-one
CID 144731040
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;pyrrolidin-2-one
CID 158204232
3-[(4-fluorophenyl)methylidene]piperidin-2-one
CID 57351446
(3E)-3-[3-(dimethylamino)propylidene]pyrrolidin-2-one;ethane
CID 164561643
pyrrolidin-2-one;hydrate
CID 19382566
arsane;pyrrolidin-2-one
CID 174413202
astatane;pyrrolidin-2-one
CID 174831438
(3E)-3-(methoxymethylidene)pyrrolidin-2-one
CID 55299377
(3E)-3-(tributylstannylmethylidene)azepan-2-one
CID 177475132
(3E)-3-(pyridin-2-ylmethylidene)piperidin-2-one
CID 141437011
magnesium;pyrrolidin-2-one;dibromide
CID 67853208
ethene;pyrrolidin-2-one
CID 18949514

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one?
The IUPAC name of (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one (CID 101412959) is (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one.
What is the SMILES notation for (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one?
The canonical SMILES for (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one is O=C1NCCC/C1=C\COCCI.
What is the InChIKey of (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one?
The InChIKey is OVHGWJHHYLBTTR-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H14INO2/c10-4-7-13-6-3-8-2-1-5-11-9(8)12/h3H,1-2,4-7H2,(H,11,12)/b8-3+.
What are the key properties of (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one?
(3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one has a molecular weight of 295.12 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-(2-iodoethoxy)ethylidene]piperidin-2-one is sourced from PubChem (CID 101412959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).