3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine

C7H12N2 — CID 42608949

IUPAC3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine
SMILESC1=CC2NCCCC2N1
InChIInChI=1S/C7H12N2/c1-2-6-7(8-4-1)3-5-9-6/h3,5-9H,1-2,4H2
InChIKeyIFKQHBNBTAQDEV-UHFFFAOYSA-N
MW124.19 g/mol
LogP0.22
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine

3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine (PubChem CID 42608949) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine
PubChem CID42608949
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine
SMILESC1=CC2NCCCC2N1
InChIInChI=1S/C7H12N2/c1-2-6-7(8-4-1)3-5-9-6/h3,5-9H,1-2,4H2
InChIKeyIFKQHBNBTAQDEV-UHFFFAOYSA-N
XLogP0.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine (CID 42608949) is 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine is C1=CC2NCCCC2N1.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is IFKQHBNBTAQDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-2-6-7(8-4-1)3-5-9-6/h3,5-9H,1-2,4H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine?
3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 124.19 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 42608949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).