5-Methyl-2-nitroaniline

IUCrData Pub Date : 2025-08-01 DOI:10.1107/S2414314625007473

Lily Samson , Lydia Banwart , Sajan Silwal , Marcus R. Bond

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Abstract

The short C—NH₂ bond length of 1.3469 (12) Å in the title molecule is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along a to complete the structure.

The bond lengths and angles within the title molecule, C₇H₈N₂O₂, conform to average values for other 5-substituted-2-nitroanilines, and with those calculated by a DFT geometry optimization. The short C—NH₂ bond length of 1.3469 (12) Å is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along a to complete the structure.

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5-Methyl-2-nitro-aniline。

标题分子C7H8N2O2内的键长和键角符合其他5-取代-2-硝基苯胺的平均值，也符合DFT几何优化计算的结果。C-NH2键长度较短，为1.3469 （12）Å，表明苯胺n原子大量参与了环的芳香π键系统。在扩展的结构中，N-H⋯O氢键将分子连接成[001]带，这些带聚集成拉链状的折叠带。平行的带层沿着a堆叠成完整的结构。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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