1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone

C9H13NO — CID 20678655

IUPAC1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone
SMILESCC(=O)C1CC2CC=CC2N1
InChIInChI=1S/C9H13NO/c1-6(11)9-5-7-3-2-4-8(7)10-9/h2,4,7-10H,3,5H2,1H3
InChIKeySUMQZUSEPUSVOL-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.88
Rot. Bonds1

About 1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone

1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone (PubChem CID 20678655) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone
PubChem CID20678655
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone
SMILESCC(=O)C1CC2CC=CC2N1
InChIInChI=1S/C9H13NO/c1-6(11)9-5-7-3-2-4-8(7)10-9/h2,4,7-10H,3,5H2,1H3
InChIKeySUMQZUSEPUSVOL-UHFFFAOYSA-N
XLogP0.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.88
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-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone?
The IUPAC name of 1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone (CID 20678655) is 1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone is CC(=O)C1CC2CC=CC2N1.
What is the InChIKey of 1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone?
The InChIKey is SUMQZUSEPUSVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-6(11)9-5-7-3-2-4-8(7)10-9/h2,4,7-10H,3,5H2,1H3.
What are the key properties of 1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone?
1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone has a molecular weight of 151.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3a,4,6a-hexahydrocyclopenta[b]pyrrol-2-yl)ethanone is sourced from PubChem (CID 20678655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).