4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine

C7H4N2 — CID 129275861

IUPAC4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine
SMILESC1#CC2C=CN=C2N=C1
InChIInChI=1S/C7H4N2/c1-2-6-3-5-9-7(6)8-4-1/h3-6H
InChIKeyMIUDSWRHHMNWAE-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.62
Rot. Bonds

About 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine

4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine (PubChem CID 129275861) has the molecular formula C7H4N2 and a molecular weight of 116.12 g/mol. Its IUPAC name is 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine
PubChem CID129275861
Molecular FormulaC7H4N2
Molecular Weight116.12 g/mol
Exact Mass116.04
IUPAC Name4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine
SMILESC1#CC2C=CN=C2N=C1
InChIInChI=1S/C7H4N2/c1-2-6-3-5-9-7(6)8-4-1/h3-6H
InChIKeyMIUDSWRHHMNWAE-UHFFFAOYSA-N
XLogP0.62
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine (CID 129275861) is 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine is C1#CC2C=CN=C2N=C1.
What is the InChIKey of 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine?
The InChIKey is MIUDSWRHHMNWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2/c1-2-6-3-5-9-7(6)8-4-1/h3-6H.
What are the key properties of 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine?
4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine has a molecular weight of 116.12 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-didehydro-3aH-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 129275861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).