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Piperazine, 1,2,6-trimethyl-4-nitroso-, cis-

中文名:

CID:

127543

CAS号:

77267-12-0

分子式:
分子量:

157.21 g/mol

InChI:
InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3/t6-,7+
InChI Key:
MPIROZKBCRIFBH-KNVOCYPGSA-N
SMILES:
CC1CN(CC(N1C)C)N=O
化学品安全:

1 结构

2D,3D以及相关晶体的结构描述和信息

1.1 2D结构

化合物的2D表现

化学结构描述

2 名称和标识符

记录的标识符,同义词,化学名称,描述等

2.1 计算描述符

计算描述符从输入的化学结构生成

IUPAC 名称 (2S,6R)-1,2,6-trimethyl-4-nitrosopiperazine Chemical name computed from chemical structure that uses International Union of Pure and Applied Chemistry (IUPAC) nomenclature standards.
InChI InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3/t6-,7+ International Chemical Identifier (InChI) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard.
InChI Key MPIROZKBCRIFBH-KNVOCYPGSA-N International Chemical Identifier hash (InChIKey) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard.
规范的SMILES CC1CN(CC(N1C)C)N=O Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure devoid of isotopic and stereochemical information.

2.2 其他标识符

权威机构分配给该化学物质的重要标识符

CAS号 77267-12-0 A proprietary registry number assigned by the Chemical Abstracts Service (CAS) division of the American Chemical Society (ACS) often used to help describe chemical ingredients.

2.3 同义词

与该PubChem Compound记录匹配的医学主题词(MeSH)名称或标识符。 MeSH和复合记录之间的匹配通过名称匹配(即相同的通用名称)执行。

MeSH进入条款 Medical Subject Heading (MeSH) names or identifiers matching this PubChem Compound record. The matching between the MeSH and compound records is performed by name matching (i.e., identical common names).
1-nitroso-3,4,5-trimethylpiperazine1-NTMP
储户提供的同义词 Chemical names provided by individual data contributors. Synonyms of Substances corresponding to a PubChem Compound record are combined. Some contributed names may be considered erroneous and filtered out. The link on each synonym shows which depositors provided that particular synonym for this structure.
77267-12-0Piperazine, 1,2,6-trimethyl-4-nitroso-, cis-1-NtmpAC1L2S6QAC1Q29PHAC1Q6R9CCTK5E4117PIPERAZINE, 1,2,6-TRIMETHYL-4-NITROSO-, CIS- (9CI)ZINC6031203(2R,6S)-1,2,6-trimethyl-4-nitrosopiperazine(2S,6R)-1,2,6-trimethyl-4-nitrosopiperazinePiperazine,1,2,6-trimethyl-4-nitroso-, cis- (9CI)

3 化学物理性质

化学和物理性质,例如熔点,分子量等

3.1 计算属性

根据给定的化学结构自动计算的性质

属性名称 属性值
分子质量 157.21 g/mol
XLogP3 0.9
氢键供体数 0
氢键受体数 4
可旋转键数 0
准确的质量 157.121512 g/mol
单一同位素的质量 157.121512 g/mol
拓扑极地表面面积 35.9 A^2
重原子数 11
形式电荷 0
复杂性 139
同位素原子数 0
定义的原子立体中心计数 2
未定义的原子立体中心计数 0
定义的键立体中心计数 0
未定义的键立体中心计数 0
共价结合的单位数 1
化合物是否规范化 Yes

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