1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone

C6H9NO — CID 87427463

IUPAC1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone
SMILES[2H]C1([2H])CC=C(C(C)=O)N1
InChIInChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h3,7H,2,4H2,1H3/i4D2
InChIKeyZEKCQHIPQALHSP-APZFVMQVSA-N
MW113.16 g/mol
LogP0.45
Rot. Bonds1

About 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone

1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone (PubChem CID 87427463) has the molecular formula C6H9NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone
PubChem CID87427463
Molecular FormulaC6H9NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone
SMILES[2H]C1([2H])CC=C(C(C)=O)N1
InChIInChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h3,7H,2,4H2,1H3/i4D2
InChIKeyZEKCQHIPQALHSP-APZFVMQVSA-N
XLogP0.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 520194
2,5-Bis(butylamino)cyclohexa-2,5-diene-1,4-dione
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2-Propionyl-1,4,5,6-tetrahydropyridine
CID 522742
2,5-Bis(propylamino)cyclohexa-2,5-diene-1,4-dione
CID 2262761
2,5-Bis(ethylamino)cyclohexa-2,5-diene-1,4-dione
CID 21238366
2-Acetylpyrroline
CID 6429016
4-Ethylaminopent-3-EN-2-one
CID 11804773
(Z)-4-Propylamino-pent-3-en-2-one
CID 12609387
2,5-Bis(isopropylamino)-1,4-benzoquinone
CID 3794961
2-(Propan-2-ylamino)cyclohepta-2,4,6-trien-1-one
CID 929131
2-Propanoylpyrroline
CID 55299831
2-Ethylidenepyrrolidin-3-one
CID 91589270

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone?
The IUPAC name of 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone (CID 87427463) is 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone.
What is the SMILES notation for 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone?
The canonical SMILES for 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone is [2H]C1([2H])CC=C(C(C)=O)N1.
What is the InChIKey of 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone?
The InChIKey is ZEKCQHIPQALHSP-APZFVMQVSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h3,7H,2,4H2,1H3/i4D2.
What are the key properties of 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone?
1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone has a molecular weight of 113.16 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dideuterio-1,3-dihydropyrrol-5-yl)ethanone is sourced from PubChem (CID 87427463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).