Cas no 304015-82-5 (1H-Pyrrole-2-carboxylicacid, 4-(hydroxymethyl)-1-methyl-5-nitro-)
304015-82-5 structure
Product Name:1H-Pyrrole-2-carboxylicacid, 4-(hydroxymethyl)-1-methyl-5-nitro-
CAS No:304015-82-5
MF:C7H8N2O5
MW:200.14882183075
CID:299512
PubChem ID:45089539
Update Time:2025-04-19
1H-Pyrrole-2-carboxylicacid, 4-(hydroxymethyl)-1-methyl-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-2-carboxylicacid, 4-(hydroxymethyl)-1-methyl-5-nitro-
- 1H-Pyrrole-2-carboxylicacid,4-(hydroxymethyl)-1-methyl-5-nitro-(9CI)
- 4-(hydroxymethyl)-1-methyl-5-nitropyrrole-2-carboxylic acid
- 4-(Hydroxymethyl)-1-methyl-5-nitro-1H-pyrrole-2-carboxylic acid
- 304015-82-5
- DTXSID30666491
-
- Inchi： 1S/C7H8N2O5/c1-8-5(7(11)12)2-4(3-10)6(8)9(13)14/h2,10H,3H2,1H3,(H,11,12)
- InChI Key： XHMAHGRLAGQVNX-UHFFFAOYSA-N
- SMILES： OCC1C=C(C(=O)O)N(C)C=1[N+](=O)[O-]
Computed Properties
- Exact Mass: 200.04334
- Monoisotopic Mass: 200.043
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 251
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 108A^2
- XLogP3: -0.2
Experimental Properties
- PSA: 105.6
1H-Pyrrole-2-carboxylicacid, 4-(hydroxymethyl)-1-methyl-5-nitro- Related Literature
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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