Nifenalol

C₁₁H₁₆N₂O₃ — CID 6317

About Nifenalol

Nifenalol (PubChem CID 6317) has the molecular formula C₁₁H₁₆N₂O₃ and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol.

Molecular Properties

• Compound Name: Nifenalol
• PubChem CID: 6317
• Molecular Formula: C₁₁H₁₆N₂O₃
• Molecular Weight: 224.26 g/mol
• Exact Mass: 224.12
• IUPAC Name: 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol
• SMILES: CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3
• InChIKey: UAORFCGRZIGNCI-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 75.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.26
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Nifenalol?

The IUPAC name of Nifenalol (CID 6317) is 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol.

What is the SMILES notation for Nifenalol?

The canonical SMILES for Nifenalol is CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of Nifenalol?

The InChIKey is UAORFCGRZIGNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3.

What are the key properties of Nifenalol?

Nifenalol has a molecular weight of 224.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Nifenalol is sourced from PubChem (CID 6317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6317 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3380 — approved-drug record (CC BY-SA 4.0)

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