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89586-39-0 | 1,2-Benzenedicarboxylic acid, 3-methoxy-5-methyl-4-nitro-
CAS No: 89586-39-0 Catalog No: AG003Z43 MDL No:
Product Description
Catalog Number:
AG003Z43
Chemical Name:
1,2-Benzenedicarboxylic acid, 3-methoxy-5-methyl-4-nitro-
CAS Number:
89586-39-0
Molecular Formula:
C10H9NO7
Molecular Weight:
255.1810
IUPAC Name:
3-methoxy-5-methyl-4-nitrophthalic acid
InChI:
InChI=1S/C10H9NO7/c1-4-3-5(9(12)13)6(10(14)15)8(18-2)7(4)11(16)17/h3H,1-2H3,(H,12,13)(H,14,15)
InChI Key:
BIMASAXZPRPNLW-UHFFFAOYSA-N
SMILES:
COc1c(C(=O)O)c(cc(c1[N+](=O)[O-])C)C(=O)O
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.038g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
255.182g/mol
Monoisotopic Mass:
255.038g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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