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Home > Nitro Compounds > 89586-50-5
89586-50-5 | Benzoic acid, 2-hydroxy-6-methyl-3-nitro-4-(2-oxopropyl)-, methyl ester
CAS No: 89586-50-5 Catalog No: AG003XTB MDL No:
Product Description
Catalog Number:
AG003XTB
Chemical Name:
Benzoic acid, 2-hydroxy-6-methyl-3-nitro-4-(2-oxopropyl)-, methyl ester
CAS Number:
89586-50-5
Molecular Formula:
C12H13NO6
Molecular Weight:
267.2347
IUPAC Name:
methyl 2-hydroxy-6-methyl-3-nitro-4-(2-oxopropyl)benzoate
InChI:
InChI=1S/C12H13NO6/c1-6-4-8(5-7(2)14)10(13(17)18)11(15)9(6)12(16)19-3/h4,15H,5H2,1-3H3
InChI Key:
YCXVKQVEWMTNSG-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C)cc(c(c1O)[N+](=O)[O-])CC(=O)C
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.074g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.237g/mol
Monoisotopic Mass:
267.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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