(E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one

C8H12INO — CID 145199955

IUPAC(E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CI)N1CCCC1
InChIInChI=1S/C8H12INO/c9-5-3-4-8(11)10-6-1-2-7-10/h3-4H,1-2,5-7H2/b4-3+
InChIKeyPSAYTCBXGUHBPC-ONEGZZNKSA-N
MW265.09 g/mol
LogP1.60
Rot. Bonds2

About (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one

(E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 145199955) has the molecular formula C8H12INO and a molecular weight of 265.09 g/mol. Its IUPAC name is (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID145199955
Molecular FormulaC8H12INO
Molecular Weight265.09 g/mol
Exact Mass265.00
IUPAC Name(E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CI)N1CCCC1
InChIInChI=1S/C8H12INO/c9-5-3-4-8(11)10-6-1-2-7-10/h3-4H,1-2,5-7H2/b4-3+
InChIKeyPSAYTCBXGUHBPC-ONEGZZNKSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.09
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one (CID 145199955) is (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one is O=C(/C=C/CI)N1CCCC1.
What is the InChIKey of (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is PSAYTCBXGUHBPC-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12INO/c9-5-3-4-8(11)10-6-1-2-7-10/h3-4H,1-2,5-7H2/b4-3+.
What are the key properties of (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one?
(E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 265.09 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 145199955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).