4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one

C8H14N2O — CID 59791730

IUPAC4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one
SMILES[CH2-][NH+]1CCCC2NCC(=O)C21
InChIInChI=1S/C8H14N2O/c1-10-4-2-3-6-8(10)7(11)5-9-6/h6,8-10H,1-5H2
InChIKeyNCPQDWUNUDZJEM-UHFFFAOYSA-N
MW154.21 g/mol
LogP-1.63
Rot. Bonds

About 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one

4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one (PubChem CID 59791730) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one.

Molecular Properties

Compound Name4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one
PubChem CID59791730
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one
SMILES[CH2-][NH+]1CCCC2NCC(=O)C21
InChIInChI=1S/C8H14N2O/c1-10-4-2-3-6-8(10)7(11)5-9-6/h6,8-10H,1-5H2
InChIKeyNCPQDWUNUDZJEM-UHFFFAOYSA-N
XLogP-1.63
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one?
The IUPAC name of 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one (CID 59791730) is 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one.
What is the SMILES notation for 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one?
The canonical SMILES for 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one is [CH2-][NH+]1CCCC2NCC(=O)C21.
What is the InChIKey of 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one?
The InChIKey is NCPQDWUNUDZJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-10-4-2-3-6-8(10)7(11)5-9-6/h6,8-10H,1-5H2.
What are the key properties of 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one?
4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one has a molecular weight of 154.21 g/mol, XLogP of -1.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanidyl-1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-ium-3-one is sourced from PubChem (CID 59791730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).