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29291-62-1 | Butanoic acid, 2-nitro-3-oxo-, methyl ester
CAS No: 29291-62-1 Catalog No: AG002XZK MDL No:
Product Description
Catalog Number:
AG002XZK
Chemical Name:
Butanoic acid, 2-nitro-3-oxo-, methyl ester
CAS Number:
29291-62-1
Molecular Formula:
C5H7NO5
Molecular Weight:
161.1128
IUPAC Name:
methyl 2-nitro-3-oxobutanoate
InChI:
InChI=1S/C5H7NO5/c1-3(7)4(6(9)10)5(8)11-2/h4H,1-2H3
InChI Key:
ZDYTVFAVJVZWFK-UHFFFAOYSA-N
SMILES:
COC(=O)C([N+](=O)[O-])C(=O)C
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.032g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
161.113g/mol
Monoisotopic Mass:
161.032g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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