1-(2,3-dihydropyridin-4-yl)propan-2-one

C8H11NO — CID 142417391

IUPAC1-(2,3-dihydropyridin-4-yl)propan-2-one
SMILESCC(=O)CC1=CC=NCC1
InChIInChI=1S/C8H11NO/c1-7(10)6-8-2-4-9-5-3-8/h2,4H,3,5-6H2,1H3
InChIKeyYJLYBBIGVYQLHG-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.37
Rot. Bonds2

About 1-(2,3-dihydropyridin-4-yl)propan-2-one

1-(2,3-dihydropyridin-4-yl)propan-2-one (PubChem CID 142417391) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(2,3-dihydropyridin-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,3-dihydropyridin-4-yl)propan-2-one
PubChem CID142417391
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(2,3-dihydropyridin-4-yl)propan-2-one
SMILESCC(=O)CC1=CC=NCC1
InChIInChI=1S/C8H11NO/c1-7(10)6-8-2-4-9-5-3-8/h2,4H,3,5-6H2,1H3
InChIKeyYJLYBBIGVYQLHG-UHFFFAOYSA-N
XLogP1.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydropyridin-4-yl)propan-2-one?
The IUPAC name of 1-(2,3-dihydropyridin-4-yl)propan-2-one (CID 142417391) is 1-(2,3-dihydropyridin-4-yl)propan-2-one.
What is the SMILES notation for 1-(2,3-dihydropyridin-4-yl)propan-2-one?
The canonical SMILES for 1-(2,3-dihydropyridin-4-yl)propan-2-one is CC(=O)CC1=CC=NCC1.
What is the InChIKey of 1-(2,3-dihydropyridin-4-yl)propan-2-one?
The InChIKey is YJLYBBIGVYQLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7(10)6-8-2-4-9-5-3-8/h2,4H,3,5-6H2,1H3.
What are the key properties of 1-(2,3-dihydropyridin-4-yl)propan-2-one?
1-(2,3-dihydropyridin-4-yl)propan-2-one has a molecular weight of 137.18 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyridin-4-yl)propan-2-one is sourced from PubChem (CID 142417391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).