CAS 1193-92-6|(E)-N-(pyridin-3-ylmethylidene)hydroxylamine|(E)-N-(pyridin-3-ylmethylidene)hydroxylamine|Nicotinaldehyde oxime|3-pyridine-aldoxime|3-Pyridinealdoxime|3-吡啶醛肟|N-(pyridin-3-ylmethyli...

基本信息

化学结构

分子式

C₆H₆N₂O

分子量

122.12464

精确质量

122.04801282

电荷

InChI

InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+

InChIKey

YBKOPFQCLSPTPV-VMPITWQZSA-N

Canonic Smiles

O/N=C/c1cccnc1

Isomeric Smiles

N(=C\c1cnccc1)/O

计算属性

JChem

LogD (pH = 7.4)

0.47

LogD (pH = 5.5)

0.45

Log P

0.48

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

9.82

极化表面积

45.48

极化性

12.01

摩尔折射率

34.31

LOG S

-0.33

数据来源

名称和标识

IUPAC传统名

(E)-N-(pyridin-3-ylmethylidene)hydroxylamine 3-pyridine-aldoxime 3-pyridine aldoxime

别名

Nicotinaldehyde oxime3-吡啶醛肟3-PyridinealdoximePyridine-3-carboxaldoxime吡啶-3-甲醛肟Pyridine-3-aldoximenicotinaldehyde oximepyridine-3-carbaldehyde oxime3-pyridine aldoximepyridine-3-carbaldehyde oximeNicotinaldoxime3-pyridinecarboxaldehyde oxime3-formylpyridine oxime

IUPAC标准名

(E)-N-(pyridin-3-ylmethylidene)hydroxylamine N-(pyridin-3-ylmethylidene)hydroxylamine N-[(pyridin-3-yl)methylidene]hydroxylamine

名称和标识

数据登录号

MDL号

MFCD00006409

CAS号

1193-92-6

PubChem CID

5324568694

PubChem SID

16204643624898713252162643