1-(2H-pyridin-1-yl)but-3-en-1-one

C9H11NO — CID 12565501

IUPAC1-(2H-pyridin-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1C=CC=CC1
InChIInChI=1S/C9H11NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2-5,7H,1,6,8H2
InChIKeyJVHUDEBNPJKCEE-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.47
Rot. Bonds2

About 1-(2H-pyridin-1-yl)but-3-en-1-one

1-(2H-pyridin-1-yl)but-3-en-1-one (PubChem CID 12565501) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-(2H-pyridin-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2H-pyridin-1-yl)but-3-en-1-one
PubChem CID12565501
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-(2H-pyridin-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1C=CC=CC1
InChIInChI=1S/C9H11NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2-5,7H,1,6,8H2
InChIKeyJVHUDEBNPJKCEE-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-pyridin-1-yl)but-3-en-1-one?
The IUPAC name of 1-(2H-pyridin-1-yl)but-3-en-1-one (CID 12565501) is 1-(2H-pyridin-1-yl)but-3-en-1-one.
What is the SMILES notation for 1-(2H-pyridin-1-yl)but-3-en-1-one?
The canonical SMILES for 1-(2H-pyridin-1-yl)but-3-en-1-one is C=CCC(=O)N1C=CC=CC1.
What is the InChIKey of 1-(2H-pyridin-1-yl)but-3-en-1-one?
The InChIKey is JVHUDEBNPJKCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-6-9(11)10-7-4-3-5-8-10/h2-5,7H,1,6,8H2.
What are the key properties of 1-(2H-pyridin-1-yl)but-3-en-1-one?
1-(2H-pyridin-1-yl)but-3-en-1-one has a molecular weight of 149.19 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-pyridin-1-yl)but-3-en-1-one is sourced from PubChem (CID 12565501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).