N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide

C₁₄H₁₄FN₃O₃ — CID 18102046

About N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide

N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 18102046) has the molecular formula C₁₄H₁₄FN₃O₃ and a molecular weight of 291.28 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
• PubChem CID: 18102046
• Molecular Formula: C₁₄H₁₄FN₃O₃
• Molecular Weight: 291.28 g/mol
• Exact Mass: 291.10
• IUPAC Name: N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
• SMILES: CC(NC(=O)c1cc([N+](=O)[O-])cn1C)c1ccc(F)cc1
• InChI: InChI=1S/C14H14FN3O3/c1-9(10-3-5-11(15)6-4-10)16-14(19)13-7-12(18(20)21)8-17(13)2/h3-9H,1-2H3,(H,16,19)
• InChIKey: STCHGWLWJASHBT-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 77.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.28
LogP ≤ 5	2.56
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'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide?

The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide (CID 18102046) is N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide.

What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide?

The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide is CC(NC(=O)c1cc([N+](=O)[O-])cn1C)c1ccc(F)cc1.

What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide?

The InChIKey is STCHGWLWJASHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-9(10-3-5-11(15)6-4-10)16-14(19)13-7-12(18(20)21)8-17(13)2/h3-9H,1-2H3,(H,16,19).

What are the key properties of N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide?

N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 291.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 18102046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18102046 — identifiers, structure, computed properties (public domain)

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