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146948-44-9 | Benzoic acid, 3-amino-2-methyl-5-nitro-, methyl ester
CAS No: 146948-44-9 Catalog No: AG001EGS MDL No:
Product Description
Catalog Number:
AG001EGS
Chemical Name:
Benzoic acid, 3-amino-2-methyl-5-nitro-, methyl ester
CAS Number:
146948-44-9
Molecular Formula:
C9H10N2O4
Molecular Weight:
210.1867
IUPAC Name:
methyl 3-amino-2-methyl-5-nitrobenzoate
InChI:
InChI=1S/C9H10N2O4/c1-5-7(9(12)15-2)3-6(11(13)14)4-8(5)10/h3-4H,10H2,1-2H3
InChI Key:
BFLLYARQPPIGME-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(cc(c1C)N)[N+](=O)[O-]
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.064g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
210.189g/mol
Monoisotopic Mass:
210.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
98.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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