1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone

C6H9NO — CID 12988591

IUPAC1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)C1C=CCN1
InChIInChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-3,6-7H,4H2,1H3
InChIKeyKPOPXGCLAYLDKK-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.10
Rot. Bonds1

About 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone

1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone (PubChem CID 12988591) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone
PubChem CID12988591
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)C1C=CCN1
InChIInChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-3,6-7H,4H2,1H3
InChIKeyKPOPXGCLAYLDKK-UHFFFAOYSA-N
XLogP0.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone (CID 12988591) is 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone is CC(=O)C1C=CCN1.
What is the InChIKey of 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone?
The InChIKey is KPOPXGCLAYLDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-3,6-7H,4H2,1H3.
What are the key properties of 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone?
1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone has a molecular weight of 111.14 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 12988591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).