Nifedipine

C₁₇H₁₈N₂O₆ — CID 4485

About Nifedipine

Nifedipine (PubChem CID 4485) has the molecular formula C₁₇H₁₈N₂O₆ and a molecular weight of 346.34 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Nifedipine
• PubChem CID: 4485
• Molecular Formula: C₁₇H₁₈N₂O₆
• Molecular Weight: 346.34 g/mol
• Exact Mass: 346.12
• IUPAC Name: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
• InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.34
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 Nifedipine?

The IUPAC name of Nifedipine (CID 4485) is dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Nifedipine?

The canonical SMILES for Nifedipine is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-].

What is the InChIKey of Nifedipine?

The InChIKey is HYIMSNHJOBLJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3.

What are the key properties of Nifedipine?

Nifedipine has a molecular weight of 346.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Nifedipine is sourced from PubChem (CID 4485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4485 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1922 — approved-drug record (CC BY-SA 4.0)

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