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Home > Nitro Compounds > 87730-81-2
87730-81-2 | Benzoic acid, 2-hydroxy-4,6-dimethyl-3-nitro-, methyl ester
CAS No: 87730-81-2 Catalog No: AG004IP2 MDL No:
Product Description
Catalog Number:
AG004IP2
Chemical Name:
Benzoic acid, 2-hydroxy-4,6-dimethyl-3-nitro-, methyl ester
CAS Number:
87730-81-2
Molecular Formula:
C10H11NO5
Molecular Weight:
225.1980
IUPAC Name:
methyl 2-hydroxy-4,6-dimethyl-3-nitrobenzoate
InChI:
InChI=1S/C10H11NO5/c1-5-4-6(2)8(11(14)15)9(12)7(5)10(13)16-3/h4,12H,1-3H3
InChI Key:
JGACJCGIFHPDSM-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C)cc(c(c1O)[N+](=O)[O-])C
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.064g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.2g/mol
Monoisotopic Mass:
225.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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