1-pyridin-2-ylbutan-1-one

C9H11NO — CID 556348

IUPAC1-pyridin-2-ylbutan-1-one
SMILESCCCC(=O)c1ccccn1
InChIInChI=1S/C9H11NO/c1-2-5-9(11)8-6-3-4-7-10-8/h3-4,6-7H,2,5H2,1H3
InChIKeyIWVHZRXWFIWOMH-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.06
Rot. Bonds3

About 1-pyridin-2-ylbutan-1-one

1-pyridin-2-ylbutan-1-one (PubChem CID 556348) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-pyridin-2-ylbutan-1-one
PubChem CID556348
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-pyridin-2-ylbutan-1-one
SMILESCCCC(=O)c1ccccn1
InChIInChI=1S/C9H11NO/c1-2-5-9(11)8-6-3-4-7-10-8/h3-4,6-7H,2,5H2,1H3
InChIKeyIWVHZRXWFIWOMH-UHFFFAOYSA-N
XLogP2.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-pyridin-2-ylbutan-1-one (CID 556348) is 1-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-pyridin-2-ylbutan-1-one is CCCC(=O)c1ccccn1.
What is the InChIKey of 1-pyridin-2-ylbutan-1-one?
The InChIKey is IWVHZRXWFIWOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-5-9(11)8-6-3-4-7-10-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 1-pyridin-2-ylbutan-1-one?
1-pyridin-2-ylbutan-1-one has a molecular weight of 149.19 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 556348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).