(E)-1-pyrrol-1-ylbut-2-en-1-one

C8H9NO — CID 11240506

IUPAC(E)-1-pyrrol-1-ylbut-2-en-1-one
SMILESC/C=C/C(=O)n1cccc1
InChIInChI=1S/C8H9NO/c1-2-5-8(10)9-6-3-4-7-9/h2-7H,1H3/b5-2+
InChIKeySAFZJFJSZZPBOE-GORDUTHDSA-N
MW135.17 g/mol
LogP1.70
Rot. Bonds1

About (E)-1-pyrrol-1-ylbut-2-en-1-one

(E)-1-pyrrol-1-ylbut-2-en-1-one (PubChem CID 11240506) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (E)-1-pyrrol-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyrrol-1-ylbut-2-en-1-one
PubChem CID11240506
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(E)-1-pyrrol-1-ylbut-2-en-1-one
SMILESC/C=C/C(=O)n1cccc1
InChIInChI=1S/C8H9NO/c1-2-5-8(10)9-6-3-4-7-9/h2-7H,1H3/b5-2+
InChIKeySAFZJFJSZZPBOE-GORDUTHDSA-N
XLogP1.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-pyrrol-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-pyrrol-1-ylbut-2-en-1-one (CID 11240506) is (E)-1-pyrrol-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-pyrrol-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-pyrrol-1-ylbut-2-en-1-one is C/C=C/C(=O)n1cccc1.
What is the InChIKey of (E)-1-pyrrol-1-ylbut-2-en-1-one?
The InChIKey is SAFZJFJSZZPBOE-GORDUTHDSA-N. The full InChI is InChI=1S/C8H9NO/c1-2-5-8(10)9-6-3-4-7-9/h2-7H,1H3/b5-2+.
What are the key properties of (E)-1-pyrrol-1-ylbut-2-en-1-one?
(E)-1-pyrrol-1-ylbut-2-en-1-one has a molecular weight of 135.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrol-1-ylbut-2-en-1-one is sourced from PubChem (CID 11240506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).