4-氧代-1,4-二氢喹啉-3-甲腈 | 71083-59-5
4-氧代-1,4-二氢喹啉-3-甲腈
4-oxo-1,4-dihydroquinoline-3-carbonitrile
71083-59-5
C10H6N2O
170.16744
名称和标识符
| InChIKey |
RBNLMAXLHADNEU-UHFFFAOYSA-N |
| Inchi |
InChI=1S/C10H6N2O/c11-5-7-6-12-9-4-2-1-3-8(9)10(7)13/h1-4,6H,(H,12,13) |
| SMILES |
C1=CC=C2C(=C1)C(=O)C(=CN2)C#N |
别名信息
- 英文别名 -
- 3-Quinolinecarbonitrile, 1,4-dihydro-4-oxo-
- 4-Hydroxy-3-quinolinecarbonitrile
- 4-OXO-1,4-DIHYDROQUINOLINE-3-CARBONITRILE
- .HELIDAMIC AICD
- 1,4-dihydro-4-oxo-2,6-pyridinedicarboxylic acid
- 1,4-Dihydro-4-oxo-3-quinolinecarbonitrile
- 1,4-dihydro-4-oxoquinoline-3-carbonitrile
- 3-cyano-4-quinolone
- 4-oxo-1,4-dihydro-2,6-pyridinedicarboxylic acid
- 4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid
- 4-oxo-1,4-dihydro-quinoline-3-carbonitrile
- 4-PYRIDONE-2,6-DICARBOXYLIC ACID
- 4-quinolone-3-carbonitrile
- Ammox-chelidonic acid
- Chelidamaic acid
- Chelidamic
- CHELIDAMIC ACID HYDRATE
- 1,4-Dihydro-4oxo-3-quinolinecarbonitrile
- EN300-66000
- 3-Quinolinecarbonitrile,4-hydroxy-
- SCHEMBL1344423
- 2305-70-6
- CS-0001277
- A816535
- Z300089180
- MFCD07787027
- 4-HYDROXYQUINOLINE-3-CARBONITRILE
- AS-37323
- 71083-59-5
- DTXSID60901569
- 1,4-Dihydro-4-oxo-quinoline-3-carbonitrile
- AKOS000185146
- AKOS005175366
- CAA30570
- 4-oxo-1,4-dihydroquinoline-3-carbonitrile
- 4-(1H)-quinolone-3-nitrile
- SB67735
- 3-Quinolinecarbonitrile, 4-hydroxy-
- RBNLMAXLHADNEU-UHFFFAOYSA-N
- CS-0001235
- SY011021
- WCA08359
- NoName_701
- SB67701
- 4-oxo-1H-quinoline-3-carbonitrile
物化性质
实验特性
| LogP |
1.39978 |
| PSA |
56.65000 |
| 沸点 |
389.3±27.0 °C at 760 mmHg |
| 蒸气压 |
0.0±0.9 mmHg at 25°C |
| 闪点 |
189.2±23.7 °C |
| 密度 |
1.4±0.1 g/cm3 |
计算特性
| 精确分子量 |
170.04800 |
| 氢键供体数量 |
1 |
| 氢键受体数量 |
3 |
| 可旋转化学键数量 |
0 |
| 同位素质量 |
170.048 |
| 重原子数量 |
13 |
| 复杂度 |
310 |
| 同位素原子数量 |
0 |
| 确定原子立构中心数量 |
0 |
| 不确定原子立构中心数量 |
0 |
| 确定化学键立构中心数量 |
0 |
| 不确定化学键立构中心数量 |
0 |
| 共价键单元数量 |
1 |
| 疏水参数计算参考值（XlogP） |
1.5 |
| 拓扑分子极性表面积 |
52.9A^2 |
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