(E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one

C9H13NO — CID 115970143

IUPAC(E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CC=CCC1
InChIInChI=1S/C9H13NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2-4,6H,5,7-8H2,1H3/b6-2+
InChIKeyAJMIOKRYZMQSAN-QHHAFSJGSA-N
MW151.21 g/mol
LogP1.35
Rot. Bonds1

About (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one

(E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one (PubChem CID 115970143) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
PubChem CID115970143
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CC=CCC1
InChIInChI=1S/C9H13NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2-4,6H,5,7-8H2,1H3/b6-2+
InChIKeyAJMIOKRYZMQSAN-QHHAFSJGSA-N
XLogP1.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one (CID 115970143) is (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one is C/C=C/C(=O)N1CC=CCC1.
What is the InChIKey of (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
The InChIKey is AJMIOKRYZMQSAN-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2-4,6H,5,7-8H2,1H3/b6-2+.
What are the key properties of (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one?
(E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one has a molecular weight of 151.21 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one is sourced from PubChem (CID 115970143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).