(E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one

C7H8FNO — CID 146498996

IUPAC(E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one
SMILESO=C(/C=C/F)N1CC=CC1
InChIInChI=1S/C7H8FNO/c8-4-3-7(10)9-5-1-2-6-9/h1-4H,5-6H2/b4-3+
InChIKeyJXWXJIMKBKGBRL-ONEGZZNKSA-N
MW141.14 g/mol
LogP0.87
Rot. Bonds1

About (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one

(E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one (PubChem CID 146498996) has the molecular formula C7H8FNO and a molecular weight of 141.14 g/mol. Its IUPAC name is (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one
PubChem CID146498996
Molecular FormulaC7H8FNO
Molecular Weight141.14 g/mol
Exact Mass141.06
IUPAC Name(E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one
SMILESO=C(/C=C/F)N1CC=CC1
InChIInChI=1S/C7H8FNO/c8-4-3-7(10)9-5-1-2-6-9/h1-4H,5-6H2/b4-3+
InChIKeyJXWXJIMKBKGBRL-ONEGZZNKSA-N
XLogP0.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.14
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 115970143
1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione
CID 175938033
1-(2,5-dihydropyrrol-1-yl)-2,2-dimethylbutan-1-one
CID 126494598
1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 173268793
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one
CID 130612859
(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
CID 141152573
(E)-1,4-dimorpholin-4-ylbut-2-ene-1,4-dione
CID 728972
2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 114408452
2,5-dihydropyrrol-1-yl-(4-hydroxyphenyl)methanone
CID 130695751
2-(2,5-dihydropyrrole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 131160531
2,7-dihydro-1,4-diazepine-1-carboxamide
CID 143435453

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one (CID 146498996) is (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one is O=C(/C=C/F)N1CC=CC1.
What is the InChIKey of (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one?
The InChIKey is JXWXJIMKBKGBRL-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H8FNO/c8-4-3-7(10)9-5-1-2-6-9/h1-4H,5-6H2/b4-3+.
What are the key properties of (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one?
(E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one has a molecular weight of 141.14 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one is sourced from PubChem (CID 146498996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).