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

HCID 3621236

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 14150-94-8
표준 SMILES: Cn1cc([N+](=O)[O-])cc([N+](=O)[O-])c1=O
InChIKey: QARVELJVEBLWGK-UHFFFAOYSA-N
분자식: C6H5N3O5
평균 분자량: 199.12 g/mol
단동위원소 질량: 199.02292027

이름 및 식별자

우선 이름: 1-Methyl-3,5-dinitro-1H-pyridin-2-one
IUPAC: 1-methyl-3,5-dinitropyridin-2-one
영어명: 1-Methyl-3,5-dinitro-1H-pyridin-2-one
분자식: C6H5N3O5
분자량: 199.12

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0
극성 표면적: 112 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 372

물리화학적 성질

녹는점: 174 · 174-178℃
끓는 점: 289.5 · 289.5±40.0 °C(Predicted)
밀도: 1.6 · 1.60
저장 조건: 0 · Store at 0-8℃
산도 계수 (pKa): -8.36 · -8.36±0.62(Predicted)
물리적 상태: powder to crystal
색상: 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

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 2933399990
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도1-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.