1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone

C7H9NO — CID 162411001

IUPAC1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone
SMILES[2H]C1C=CNC=C1C(C)=O
InChIInChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2,4-5,8H,3H2,1H3/i3D
InChIKeyZECLLOCJOFICBT-WFVSFCRTSA-N
MW124.16 g/mol
LogP0.97
Rot. Bonds1

About 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone

1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone (PubChem CID 162411001) has the molecular formula C7H9NO and a molecular weight of 124.16 g/mol. Its IUPAC name is 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone
PubChem CID162411001
Molecular FormulaC7H9NO
Molecular Weight124.16 g/mol
Exact Mass124.07
IUPAC Name1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone
SMILES[2H]C1C=CNC=C1C(C)=O
InChIInChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2,4-5,8H,3H2,1H3/i3D
InChIKeyZECLLOCJOFICBT-WFVSFCRTSA-N
XLogP0.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone?
The IUPAC name of 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone (CID 162411001) is 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone.
What is the SMILES notation for 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone?
The canonical SMILES for 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone is [2H]C1C=CNC=C1C(C)=O.
What is the InChIKey of 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone?
The InChIKey is ZECLLOCJOFICBT-WFVSFCRTSA-N. The full InChI is InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2,4-5,8H,3H2,1H3/i3D.
What are the key properties of 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone?
1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone has a molecular weight of 124.16 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-deuterio-1,4-dihydropyridin-3-yl)ethanone is sourced from PubChem (CID 162411001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).