1-but-3-ynylpyridin-2-one

C9H9NO — CID 63656854

IUPAC1-but-3-ynylpyridin-2-one
SMILESC#CCCn1ccccc1=O
InChIInChI=1S/C9H9NO/c1-2-3-7-10-8-5-4-6-9(10)11/h1,4-6,8H,3,7H2
InChIKeyMLFQRYRUMJXJMI-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.87
Rot. Bonds2

About 1-but-3-ynylpyridin-2-one

1-but-3-ynylpyridin-2-one (PubChem CID 63656854) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-but-3-ynylpyridin-2-one.

Molecular Properties

Compound Name1-but-3-ynylpyridin-2-one
PubChem CID63656854
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-but-3-ynylpyridin-2-one
SMILESC#CCCn1ccccc1=O
InChIInChI=1S/C9H9NO/c1-2-3-7-10-8-5-4-6-9(10)11/h1,4-6,8H,3,7H2
InChIKeyMLFQRYRUMJXJMI-UHFFFAOYSA-N
XLogP0.87
TPSA22.00 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 ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynylpyridin-2-one?
The IUPAC name of 1-but-3-ynylpyridin-2-one (CID 63656854) is 1-but-3-ynylpyridin-2-one.
What is the SMILES notation for 1-but-3-ynylpyridin-2-one?
The canonical SMILES for 1-but-3-ynylpyridin-2-one is C#CCCn1ccccc1=O.
What is the InChIKey of 1-but-3-ynylpyridin-2-one?
The InChIKey is MLFQRYRUMJXJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-2-3-7-10-8-5-4-6-9(10)11/h1,4-6,8H,3,7H2.
What are the key properties of 1-but-3-ynylpyridin-2-one?
1-but-3-ynylpyridin-2-one has a molecular weight of 147.18 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynylpyridin-2-one is sourced from PubChem (CID 63656854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).