(E)-4-pyridin-2-ylbut-3-en-2-one

C9H9NO — CID 11159386

IUPAC(E)-4-pyridin-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1ccccn1
InChIInChI=1S/C9H9NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2-7H,1H3/b6-5+
InChIKeyJUISYXGZHYDPNI-AATRIKPKSA-N
MW147.18 g/mol
LogP1.68
Rot. Bonds2

About (E)-4-pyridin-2-ylbut-3-en-2-one

(E)-4-pyridin-2-ylbut-3-en-2-one (PubChem CID 11159386) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is (E)-4-pyridin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-pyridin-2-ylbut-3-en-2-one
PubChem CID11159386
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name(E)-4-pyridin-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1ccccn1
InChIInChI=1S/C9H9NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2-7H,1H3/b6-5+
InChIKeyJUISYXGZHYDPNI-AATRIKPKSA-N
XLogP1.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.68
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)-4-pyridin-2-ylbut-3-en-2-one?
The IUPAC name of (E)-4-pyridin-2-ylbut-3-en-2-one (CID 11159386) is (E)-4-pyridin-2-ylbut-3-en-2-one.
What is the SMILES notation for (E)-4-pyridin-2-ylbut-3-en-2-one?
The canonical SMILES for (E)-4-pyridin-2-ylbut-3-en-2-one is CC(=O)/C=C/c1ccccn1.
What is the InChIKey of (E)-4-pyridin-2-ylbut-3-en-2-one?
The InChIKey is JUISYXGZHYDPNI-AATRIKPKSA-N. The full InChI is InChI=1S/C9H9NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2-7H,1H3/b6-5+.
What are the key properties of (E)-4-pyridin-2-ylbut-3-en-2-one?
(E)-4-pyridin-2-ylbut-3-en-2-one has a molecular weight of 147.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-pyridin-2-ylbut-3-en-2-one is sourced from PubChem (CID 11159386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).