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140141-21-5 | 2-Propen-1-ol, 2-methyl-, 1-(4-nitrobenzoate)
CAS No: 140141-21-5 Catalog No: AG001C2V MDL No:
Product Description
Catalog Number:
AG001C2V
Chemical Name:
2-Propen-1-ol, 2-methyl-, 1-(4-nitrobenzoate)
CAS Number:
140141-21-5
Molecular Formula:
C11H13NO5
Molecular Weight:
239.2246
IUPAC Name:
2-methylprop-2-en-1-ol;4-nitrobenzoic acid
InChI:
InChI=1S/C7H5NO4.C4H8O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-4(2)3-5/h1-4H,(H,9,10);5H,1,3H2,2H3
InChI Key:
NPMONZDDDKRMCQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)[N+](=O)[O-].OCC(=C)C
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.079g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
239.227g/mol
Monoisotopic Mass:
239.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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