1-pyridin-4-ylbutan-1-one

C9H11NO — CID 15551

IUPAC1-pyridin-4-ylbutan-1-one
SMILESCCCC(=O)c1ccncc1
InChIInChI=1S/C9H11NO/c1-2-3-9(11)8-4-6-10-7-5-8/h4-7H,2-3H2,1H3
InChIKeyFHHKAXDNIISDHM-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.06
Rot. Bonds3

About 1-pyridin-4-ylbutan-1-one

1-pyridin-4-ylbutan-1-one (PubChem CID 15551) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-pyridin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-pyridin-4-ylbutan-1-one
PubChem CID15551
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-pyridin-4-ylbutan-1-one
SMILESCCCC(=O)c1ccncc1
InChIInChI=1S/C9H11NO/c1-2-3-9(11)8-4-6-10-7-5-8/h4-7H,2-3H2,1H3
InChIKeyFHHKAXDNIISDHM-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

Analyze 1-pyridin-4-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylbutan-1-one?
The IUPAC name of 1-pyridin-4-ylbutan-1-one (CID 15551) is 1-pyridin-4-ylbutan-1-one.
What is the SMILES notation for 1-pyridin-4-ylbutan-1-one?
The canonical SMILES for 1-pyridin-4-ylbutan-1-one is CCCC(=O)c1ccncc1.
What is the InChIKey of 1-pyridin-4-ylbutan-1-one?
The InChIKey is FHHKAXDNIISDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-3-9(11)8-4-6-10-7-5-8/h4-7H,2-3H2,1H3.
What are the key properties of 1-pyridin-4-ylbutan-1-one?
1-pyridin-4-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-4-ylbutan-1-one is sourced from PubChem (CID 15551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).