1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine

C8H14N2 — CID 19047598

IUPAC1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine
SMILESCN1CCC=C2CNCC21
InChIInChI=1S/C8H14N2/c1-10-4-2-3-7-5-9-6-8(7)10/h3,8-9H,2,4-6H2,1H3
InChIKeyYKIFUKBIPASDAU-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.22
Rot. Bonds

About 1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine

1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine (PubChem CID 19047598) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine
PubChem CID19047598
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine
SMILESCN1CCC=C2CNCC21
InChIInChI=1S/C8H14N2/c1-10-4-2-3-7-5-9-6-8(7)10/h3,8-9H,2,4-6H2,1H3
InChIKeyYKIFUKBIPASDAU-UHFFFAOYSA-N
XLogP0.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.22
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-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine (CID 19047598) is 1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine is CN1CCC=C2CNCC21.
What is the InChIKey of 1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine?
The InChIKey is YKIFUKBIPASDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-10-4-2-3-7-5-9-6-8(7)10/h3,8-9H,2,4-6H2,1H3.
What are the key properties of 1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine?
1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine has a molecular weight of 138.21 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,5,6,7,7a-hexahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 19047598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).