7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine

C₁₄H₁₂FN₃O₂ — CID 83163974

About 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine

7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine (PubChem CID 83163974) has the molecular formula C₁₄H₁₂FN₃O₂ and a molecular weight of 273.27 g/mol. Its IUPAC name is 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine.

Molecular Properties

• Compound Name: 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
• PubChem CID: 83163974
• Molecular Formula: C₁₄H₁₂FN₃O₂
• Molecular Weight: 273.27 g/mol
• Exact Mass: 273.09
• IUPAC Name: 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
• SMILES: C#CC(C)(C)Nc1c(F)cc([N+](=O)[O-])c2cccnc12
• InChI: InChI=1S/C14H12FN3O2/c1-4-14(2,3)17-13-10(15)8-11(18(19)20)9-6-5-7-16-12(9)13/h1,5-8,17H,2-3H3
• InChIKey: OTGAMUVDTSWLCW-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 68.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.27
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine?

The IUPAC name of 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine (CID 83163974) is 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine.

What is the SMILES notation for 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine?

The canonical SMILES for 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine is C#CC(C)(C)Nc1c(F)cc([N+](=O)[O-])c2cccnc12.

What is the InChIKey of 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine?

The InChIKey is OTGAMUVDTSWLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-4-14(2,3)17-13-10(15)8-11(18(19)20)9-6-5-7-16-12(9)13/h1,5-8,17H,2-3H3.

What are the key properties of 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine?

7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine has a molecular weight of 273.27 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine is sourced from PubChem (CID 83163974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 83163974 — identifiers, structure, computed properties (public domain)

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