1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone

C7H11NO — CID 169432733

IUPAC1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone
SMILES[2H]C1([2H])CC(C(C)=O)=NC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3/i2D2,3D2,5D2
InChIKeyGNZWXNKZMHJXNU-KFBGVRCKSA-N
MW131.21 g/mol
LogP1.20
Rot. Bonds1

About 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone

1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone (PubChem CID 169432733) has the molecular formula C7H11NO and a molecular weight of 131.21 g/mol. Its IUPAC name is 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone
PubChem CID169432733
Molecular FormulaC7H11NO
Molecular Weight131.21 g/mol
Exact Mass131.12
IUPAC Name1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone
SMILES[2H]C1([2H])CC(C(C)=O)=NC([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3/i2D2,3D2,5D2
InChIKeyGNZWXNKZMHJXNU-KFBGVRCKSA-N
XLogP1.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.21
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Propionylpyrroline
CID 529251
2-Acetyl-1-pyrroline
CID 522834
6-Acetyl-2,3,4,5-tetrahydropyridine
CID 520300
1-(6-Methyl-2,3,4,5-tetrahydro-pyridin-2-yl)-propan-2-one
CID 90878365
1-[(2R)-6-methyl-2,3,4,5-tetrahydropyridin-2-yl]propan-2-one
CID 101663292
2-Propionyl-3,4,5,6-tetrahydropyridine
CID 522743
2-Methyl-5,6-dihydropyridin-3(4H)-one
CID 56972721
1-(5,5-Dideuterio-3,4-dihydropyrrol-2-yl)ethanone
CID 87340164
1-[(2R)-2-propyl-2,3,4,5-tetrahydropyridin-6-yl]heptan-3-one
CID 134848008
1-(2-Propyl-2,3,4,5-tetrahydropyridin-6-yl)heptan-3-one
CID 134861026
Pentadeuterio-2-acetyl-1-pyrroline
CID 146018659
2-Acetyl-3,4,5,6-tetrahydropyridine Hydrochloride
CID 71313000

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone?
The IUPAC name of 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone (CID 169432733) is 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone.
What is the SMILES notation for 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone?
The canonical SMILES for 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone is [2H]C1([2H])CC(C(C)=O)=NC([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone?
The InChIKey is GNZWXNKZMHJXNU-KFBGVRCKSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3/i2D2,3D2,5D2.
What are the key properties of 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone?
1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone has a molecular weight of 131.21 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,6,6-hexadeuterio-3H-pyridin-2-yl)ethanone is sourced from PubChem (CID 169432733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).