Cas no 676561-06-1 (2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-5-methyl-, (2S,5S)- (9CI))
676561-06-1 structure
Product Name:2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-5-methyl-, (2S,5S)- (9CI)
CAS No:676561-06-1
MF:C8H11ClN2O
MW:186.638740777969
CID:1019906
PubChem ID:16090846
Update Time:2025-04-20
2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-5-methyl-, (2S,5S)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-5-methyl-, (2S,5S)- (9CI)
- (2S,5S)-1-(2-chloroacetyl)-5-methylpyrrolidine-2-carbonitrile
- SCHEMBL648829
- DTXSID30582122
- 676561-06-1
- (2S,5S)-1-(Chloroacetyl)-5-methylpyrrolidine-2-carbonitrile
- UIOKZYVYOSVJDA-BQBZGAKWSA-N
- (2S,5S)-1-(2-Chloro-acetyl)-5-methyl-pyrrolidine-2-carbonitrile
-
- Inchi： 1S/C8H11ClN2O/c1-6-2-3-7(5-10)11(6)8(12)4-9/h6-7H,2-4H2,1H3/t6-,7-/m0/s1
- InChI Key： UIOKZYVYOSVJDA-BQBZGAKWSA-N
- SMILES： ClCC(N1[C@H](C#N)CC[C@@H]1C)=O
Computed Properties
- Exact Mass: 186.0559907g/mol
- Monoisotopic Mass: 186.0559907g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 233
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 44.1?2
2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-5-methyl-, (2S,5S)- (9CI) Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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