(2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

C9H12INO — CID 11807986

IUPAC(2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/I)N1CCCC1
InChIInChI=1S/C9H12INO/c10-6-2-1-5-9(12)11-7-3-4-8-11/h1-2,5-6H,3-4,7-8H2/b5-1+,6-2+
InChIKeyJRQGRMCKOOZAAN-IJIVKGSJSA-N
MW277.10 g/mol
LogP2.11
Rot. Bonds2

About (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

(2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one (PubChem CID 11807986) has the molecular formula C9H12INO and a molecular weight of 277.10 g/mol. Its IUPAC name is (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
PubChem CID11807986
Molecular FormulaC9H12INO
Molecular Weight277.10 g/mol
Exact Mass277.00
IUPAC Name(2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/I)N1CCCC1
InChIInChI=1S/C9H12INO/c10-6-2-1-5-9(12)11-7-3-4-8-11/h1-2,5-6H,3-4,7-8H2/b5-1+,6-2+
InChIKeyJRQGRMCKOOZAAN-IJIVKGSJSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.10
LogP ≤ 52.11
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Pyrrolidine, 1-(1-oxo-2-butenyl)-
CID 5463261
1-(1-Oxo-2-butenyl)pyrrolidine
CID 142892
(2E)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 10964689
1-(4-Iodobutyl)pyrrole-2,5-dione
CID 139913171
1-(3-Iodopyrrolidin-1-yl)prop-2-en-1-one
CID 144937354
(E)-4-iodo-1-pyrrolidin-1-ylbut-2-en-1-one
CID 145199955
1-(4-Iodobutyl)pyridin-2-one
CID 171061442
1-(4-iodobutyl)-2H-pyrrol-5-one
CID 175734824
(Z)-1-pyrrolidin-1-ylbut-2-en-1-one
CID 5837494
1-[(2E,4E)-2,4-hexadienoyl]pyrrolidine
CID 10986604
1-Butyl-5-iodopyridin-2-one
CID 79778058
(2E)-5-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
CID 101222236

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one (CID 11807986) is (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one is O=C(/C=C/C=C/I)N1CCCC1.
What is the InChIKey of (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is JRQGRMCKOOZAAN-IJIVKGSJSA-N. The full InChI is InChI=1S/C9H12INO/c10-6-2-1-5-9(12)11-7-3-4-8-11/h1-2,5-6H,3-4,7-8H2/b5-1+,6-2+.
What are the key properties of (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?
(2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 277.10 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 11807986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).