1-メチル-3,5-ジニトロピリジン-2(1H)-オン

1-Methyl-3,5-dinitro-1H-pyridin-2-one

HCID 3621236

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 14150-94-8
標準SMILES: Cn1cc([N+](=O)[O-])cc([N+](=O)[O-])c1=O
InChIKey: QARVELJVEBLWGK-UHFFFAOYSA-N
分子式: C6H5N3O5
平均分子量: 199.12 g/mol
単同位体質量: 199.02292027

名称と識別子

優先名称: 1-Methyl-3,5-dinitro-1H-pyridin-2-one
IUPAC: 1-methyl-3,5-dinitropyridin-2-one
現地名: 1-メチル-3,5-ジニトロピリジン-2(1H)-オン
英語名: 1-Methyl-3,5-dinitro-1H-pyridin-2-one
分子式: C6H5N3O5
分子量: 199.12

名称と別名

14150-94-81-METHYL-3,5-DINITRO-1H-PYRIDIN-2-ONEDTXSID10394381RefChem:231698DTXCID00345241627-174-61-Methyl-3,5-dinitropyridin-2(1H)-one1-methyl-3,5-dinitro-1,2-dihydropyridin-2-one2(1H)-Pyridinone, 1-methyl-3,5-dinitro-1-methyl-3,5-dinitropyridin-2-oneMFCD004562801-methyl-3,5-dinitro-pyridin-2-one

名称をさらに表示

1-メチル-3,5-ジニトロピリジン-2(1H)-オン1-メチル-3,5-ジニトロ-1,2-ジヒドロピリジン-2-オン1-メチル-3,5-ジニトロ-2-ピリドンAtogepant Impurity 141-Methyl-3,5-dinitro-1H-p...1-Methyl-3,5-dinitropyridine-21-Methyl-3,5-dinitro-2-pyridine1-Methyl-3,5-dinitro-2-pyridinone

1-Methyl-3,5-dinitro-2-pyridone1-methyl-3,5-dinitropyridine-2(1H)-one3,5-Dinitro-1-Methyl-2-Pyridone1-methyl-3,5-dinitro-2(1H)-PyridinoneSCHEMBL3972351-methyl-3,5-dinitro-pyridoneQARVELJVEBLWGK-UHFFFAOYSA-NALBB-030438

データベース識別子

CAS: 14150-94-8
PubChem CID: 3621236
DTXSID: DTXSID10394381
EC Number: 627-174-6
Nikkaji: J343.810D

物性

構造計算による物性

XLogP: 0
極性表面積: 112 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 372

物理化学的性質

融点: 174 · 174-178℃
沸点: 289.5 · 289.5±40.0 °C(Predicted)
比重(密度): 1.6 · 1.60
貯蔵温度: 0 · Store at 0-8℃
酸解離定数(Pka): -8.36 · -8.36±0.62(Predicted)
外見: powder to crystal
色: Light orange to Yellow to Green
InChI: InChI=1S/C6H5N3O5/c1-7-3-4(8(11)12)2-5(6(7)10)9(13)14/h2-3H,1H3
InChIKey: QARVELJVEBLWGK-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O

安全と法規制

安全データ

wgk: 3
hs_code: 2933399990
risk_code: 22
消防法: 危-5-II
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用1-Methyl-3,5-dinitro-1H-pyridin-2-one can be used as an organic synthesis intermediate involved in the efficient synthesis of nitrocyclic ether[b]pyridine. It is also a nucleophilic reagent. It reacts with primary amines to produce carbamates in an efficient way without using reducing agents. The electronic defects of the pyridine cation allow this nucleophilic attack.