1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone

C6H9NO — CID 146018659

IUPAC1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone
SMILES[2H]C1N=C(C(C)=O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3/i2D2,3D2,4D
InChIKeyDQBQWWSFRPLIAX-OOCCYNIISA-N
MW116.17 g/mol
LogP0.81
Rot. Bonds1

About 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone

1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone (PubChem CID 146018659) has the molecular formula C6H9NO and a molecular weight of 116.17 g/mol. Its IUPAC name is 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone
PubChem CID146018659
Molecular FormulaC6H9NO
Molecular Weight116.17 g/mol
Exact Mass116.10
IUPAC Name1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone
SMILES[2H]C1N=C(C(C)=O)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3/i2D2,3D2,4D
InChIKeyDQBQWWSFRPLIAX-OOCCYNIISA-N
XLogP0.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.17
LogP ≤ 50.81
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
2-Methyl-5,6-dihydropyridin-3(4H)-one
CID 56972721
1-(5,5-Dideuterio-3,4-dihydropyrrol-2-yl)ethanone
CID 87340164
2-Acetyl-3,4,5,6-tetrahydropyridine Hydrochloride
CID 71313000
1-Pyrroline, 2-butanoyl
CID 529249
1-Pyrroline, 2-hexanoyl
CID 529250
6-methyl-3,5-dihydro-2H-pyridin-4-one
CID 20644738
5-Ethyliminohexan-2-one
CID 20666906
6-ethyl-3,5-dihydro-2H-pyridin-4-one
CID 20707265
2,5-Dimethyl-2,4-dihydropyrrol-3-one
CID 21031101

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone?
The IUPAC name of 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone (CID 146018659) is 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone.
What is the SMILES notation for 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone?
The canonical SMILES for 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone is [2H]C1N=C(C(C)=O)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone?
The InChIKey is DQBQWWSFRPLIAX-OOCCYNIISA-N. The full InChI is InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3/i2D2,3D2,4D.
What are the key properties of 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone?
1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone has a molecular weight of 116.17 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3,4,4-pentadeuterio-2H-pyrrol-5-yl)ethanone is sourced from PubChem (CID 146018659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).