3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine

C7H12N2 — CID 70108552

IUPAC3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESC1CN=C2CNCC2C1
InChIInChI=1S/C7H12N2/c1-2-6-4-8-5-7(6)9-3-1/h6,8H,1-5H2
InChIKeyFXDZNUHIOOWILS-UHFFFAOYSA-N
MW124.19 g/mol
LogP0.44
Rot. Bonds

About 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine

3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 70108552) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID70108552
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESC1CN=C2CNCC2C1
InChIInChI=1S/C7H12N2/c1-2-6-4-8-5-7(6)9-3-1/h6,8H,1-5H2
InChIKeyFXDZNUHIOOWILS-UHFFFAOYSA-N
XLogP0.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 70108552) is 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine is C1CN=C2CNCC2C1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is FXDZNUHIOOWILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-2-6-4-8-5-7(6)9-3-1/h6,8H,1-5H2.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine?
3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 124.19 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 70108552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).