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1855906-77-2 | 2-(3-ethoxy-4-nitro-1H-pyrazol-1-yl)butanoic acid
CAS No: 1855906-77-2 Catalog No: AG01FJ57 MDL No:
Product Description
Catalog Number:
AG01FJ57
Chemical Name:
2-(3-ethoxy-4-nitro-1H-pyrazol-1-yl)butanoic acid
CAS Number:
1855906-77-2
Molecular Formula:
C9H13N3O5
Molecular Weight:
243.2166
IUPAC Name:
2-(3-ethoxy-4-nitropyrazol-1-yl)butanoic acid
InChI:
InChI=1S/C9H13N3O5/c1-3-6(9(13)14)11-5-7(12(15)16)8(10-11)17-4-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChI Key:
LFTDSSZROBCEDQ-UHFFFAOYSA-N
SMILES:
CCOc1nn(cc1[N+](=O)[O-])C(C(=O)O)CC
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.086g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.219g/mol
Monoisotopic Mass:
243.086g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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