1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone

C9H16N2O — CID 142820022

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone
SMILESCC(=O)C1CC2CCNCC2N1
InChIInChI=1S/C9H16N2O/c1-6(12)8-4-7-2-3-10-5-9(7)11-8/h7-11H,2-5H2,1H3
InChIKeyLUJNUVPIXMBPGB-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.08
Rot. Bonds1

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone (PubChem CID 142820022) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone
PubChem CID142820022
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone
SMILESCC(=O)C1CC2CCNCC2N1
InChIInChI=1S/C9H16N2O/c1-6(12)8-4-7-2-3-10-5-9(7)11-8/h7-11H,2-5H2,1H3
InChIKeyLUJNUVPIXMBPGB-UHFFFAOYSA-N
XLogP-0.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone (CID 142820022) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone is CC(=O)C1CC2CCNCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone?
The InChIKey is LUJNUVPIXMBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-6(12)8-4-7-2-3-10-5-9(7)11-8/h7-11H,2-5H2,1H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone has a molecular weight of 168.24 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 142820022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).