Isoproterenol

C₁₁H₁₇NO₃ — CID 3779

About Isoproterenol

Isoproterenol (PubChem CID 3779) has the molecular formula C₁₁H₁₇NO₃ and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: Isoproterenol
• PubChem CID: 3779
• Molecular Formula: C₁₁H₁₇NO₃
• Molecular Weight: 211.26 g/mol
• Exact Mass: 211.12
• IUPAC Name: 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
• SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
• InChIKey: JWZZKOKVBUJMES-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 72.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.26
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Isoproterenol?

The IUPAC name of Isoproterenol (CID 3779) is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.

What is the SMILES notation for Isoproterenol?

The canonical SMILES for Isoproterenol is CC(C)NCC(O)c1ccc(O)c(O)c1.

What is the InChIKey of Isoproterenol?

The InChIKey is JWZZKOKVBUJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3.

What are the key properties of Isoproterenol?

Isoproterenol has a molecular weight of 211.26 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Isoproterenol is sourced from PubChem (CID 3779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3779 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1499 — approved-drug record (CC BY-SA 4.0)

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