1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone

C6H9NO — CID 87340164

IUPAC1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone
SMILES[2H]C1([2H])CCC(C(C)=O)=N1
InChIInChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3/i4D2
InChIKeyDQBQWWSFRPLIAX-APZFVMQVSA-N
MW113.16 g/mol
LogP0.81
Rot. Bonds1

About 1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone

1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone (PubChem CID 87340164) has the molecular formula C6H9NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone
PubChem CID87340164
Molecular FormulaC6H9NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone
SMILES[2H]C1([2H])CCC(C(C)=O)=N1
InChIInChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3/i4D2
InChIKeyDQBQWWSFRPLIAX-APZFVMQVSA-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 ≤ 500113.16
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone?
The IUPAC name of 1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone (CID 87340164) is 1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone?
The canonical SMILES for 1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone is [2H]C1([2H])CCC(C(C)=O)=N1.
What is the InChIKey of 1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone?
The InChIKey is DQBQWWSFRPLIAX-APZFVMQVSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3/i4D2.
What are the key properties of 1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone?
1-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone has a molecular weight of 113.16 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-(5,5-dideuterio-3,4-dihydropyrrol-2-yl)ethanone is sourced from PubChem (CID 87340164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).