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887589-09-5 | 1,2-Benzenediaceticacid, 3-nitro-
CAS No: 887589-09-5 Catalog No: AG004DEV MDL No:
Product Description
Catalog Number:
AG004DEV
Chemical Name:
1,2-Benzenediaceticacid, 3-nitro-
CAS Number:
887589-09-5
Molecular Formula:
C10H9NO6
Molecular Weight:
239.1816
IUPAC Name:
2-[2-(carboxymethyl)-3-nitrophenyl]acetic acid
InChI:
InChI=1S/C10H9NO6/c12-9(13)4-6-2-1-3-8(11(16)17)7(6)5-10(14)15/h1-3H,4-5H2,(H,12,13)(H,14,15)
InChI Key:
HLCBBVPNXRLNEV-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1cccc(c1CC(=O)O)[N+](=O)[O-]
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.043g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
239.183g/mol
Monoisotopic Mass:
239.043g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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