1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one

C7H10INO — CID 144937354

IUPAC1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(I)C1
InChIInChI=1S/C7H10INO/c1-2-7(10)9-4-3-6(8)5-9/h2,6H,1,3-5H2
InChIKeyUGJJTNICTRSUEN-UHFFFAOYSA-N
MW251.07 g/mol
LogP1.21
Rot. Bonds1

About 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one

1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 144937354) has the molecular formula C7H10INO and a molecular weight of 251.07 g/mol. Its IUPAC name is 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one
PubChem CID144937354
Molecular FormulaC7H10INO
Molecular Weight251.07 g/mol
Exact Mass250.98
IUPAC Name1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(I)C1
InChIInChI=1S/C7H10INO/c1-2-7(10)9-4-3-6(8)5-9/h2,6H,1,3-5H2
InChIKeyUGJJTNICTRSUEN-UHFFFAOYSA-N
XLogP1.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 51.21
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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Related Compounds

1-(Pyrrolidin-1-yl)prop-2-en-1-one
CID 182055
(2E,4E)-5-iodo-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11807986
1-[(3R)-3-fluoropyrrolidin-1-yl]prop-2-en-1-one
CID 135240666
1-(3-Fluoropyrrolidin-1-yl)prop-2-en-1-one
CID 138500046
1-[(3S)-3-fluoropyrrolidin-1-yl]prop-2-en-1-one
CID 167202238
(Z)-N,N-dibutyl-3-iodoprop-2-enamide
CID 135010766
(E)-N,N-diethyl-3-iodoprop-2-enamide
CID 13289243
N-(2-iodoethyl)-N-methylprop-2-enamide
CID 90341310
N,N-bis(3-iodopropyl)prop-2-enamide
CID 126549053
N-(3-iodopropyl)-N-methylprop-2-enamide
CID 126549054
1-(1-Iodoprop-2-enyl)pyrrolidin-2-one
CID 139350040
1-(4-Iodobutyl)pyrrole-2,5-dione
CID 139913171

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one (CID 144937354) is 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(I)C1.
What is the InChIKey of 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is UGJJTNICTRSUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10INO/c1-2-7(10)9-4-3-6(8)5-9/h2,6H,1,3-5H2.
What are the key properties of 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one?
1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 251.07 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodopyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 144937354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).