Epinephrine

C₉H₁₃NO₃ — CID 5816

About Epinephrine

Epinephrine (PubChem CID 5816) has the molecular formula C₉H₁₃NO₃ and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

• Compound Name: Epinephrine
• PubChem CID: 5816
• Molecular Formula: C₉H₁₃NO₃
• Molecular Weight: 183.21 g/mol
• Exact Mass: 183.09
• IUPAC Name: 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
• SMILES: CNC[C@H](O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
• InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
• XLogP: 0.35
• TPSA: 72.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	183.21
LogP ≤ 5	0.35
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 Epinephrine?

The IUPAC name of Epinephrine (CID 5816) is 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

What is the SMILES notation for Epinephrine?

The canonical SMILES for Epinephrine is CNC[C@H](O)c1ccc(O)c(O)c1.

What is the InChIKey of Epinephrine?

The InChIKey is UCTWMZQNUQWSLP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1.

What are the key properties of Epinephrine?

Epinephrine has a molecular weight of 183.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Epinephrine is sourced from PubChem (CID 5816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5816 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1028 — approved-drug record (CC BY-SA 4.0)

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