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

C9H16N2 — CID 45091782

IUPAC2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine
SMILESCC1C=C2CNCC2NC1C
InChIInChI=1S/C9H16N2/c1-6-3-8-4-10-5-9(8)11-7(6)2/h3,6-7,9-11H,4-5H2,1-2H3
InChIKeyXRKFPVNGOAXDQE-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.51
Rot. Bonds

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

2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine (PubChem CID 45091782) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine
PubChem CID45091782
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine
SMILESCC1C=C2CNCC2NC1C
InChIInChI=1S/C9H16N2/c1-6-3-8-4-10-5-9(8)11-7(6)2/h3,6-7,9-11H,4-5H2,1-2H3
InChIKeyXRKFPVNGOAXDQE-UHFFFAOYSA-N
XLogP0.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.51
H-Bond Donors ≤ 52
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 2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine (CID 45091782) is 2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine is CC1C=C2CNCC2NC1C.
What is the InChIKey of 2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine?
The InChIKey is XRKFPVNGOAXDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-6-3-8-4-10-5-9(8)11-7(6)2/h3,6-7,9-11H,4-5H2,1-2H3.
What are the key properties of 2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine?
2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine has a molecular weight of 152.24 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 45091782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).