1-pyridin-4-ylethanone

C7H7NO — CID 14282

IUPAC1-pyridin-4-ylethanone
SMILESCC(=O)c1ccncc1
InChIInChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
InChIKeyWMQUKDQWMMOHSA-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.28
Rot. Bonds1

About 1-pyridin-4-ylethanone

1-pyridin-4-ylethanone (PubChem CID 14282) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 1-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-pyridin-4-ylethanone
PubChem CID14282
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name1-pyridin-4-ylethanone
SMILESCC(=O)c1ccncc1
InChIInChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
InChIKeyWMQUKDQWMMOHSA-UHFFFAOYSA-N
XLogP1.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylethanone?
The IUPAC name of 1-pyridin-4-ylethanone (CID 14282) is 1-pyridin-4-ylethanone.
What is the SMILES notation for 1-pyridin-4-ylethanone?
The canonical SMILES for 1-pyridin-4-ylethanone is CC(=O)c1ccncc1.
What is the InChIKey of 1-pyridin-4-ylethanone?
The InChIKey is WMQUKDQWMMOHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3.
What are the key properties of 1-pyridin-4-ylethanone?
1-pyridin-4-ylethanone has a molecular weight of 121.14 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-ylethanone is sourced from PubChem (CID 14282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).