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100466-28-2 | Benzoic acid, 4-(aminomethyl)-2-nitro-
CAS No: 100466-28-2 Catalog No: AG000226 MDL No:
Product Description
Catalog Number:
AG000226
Chemical Name:
Benzoic acid, 4-(aminomethyl)-2-nitro-
CAS Number:
100466-28-2
Molecular Formula:
C8H8N2O4
Molecular Weight:
196.1601
IUPAC Name:
4-(aminomethyl)-2-nitrobenzoic acid
InChI:
InChI=1S/C8H8N2O4/c9-4-5-1-2-6(8(11)12)7(3-5)10(13)14/h1-3H,4,9H2,(H,11,12)
InChI Key:
CAUXOWSYHOCERZ-UHFFFAOYSA-N
SMILES:
NCc1ccc(c(c1)[N+](=O)[O-])C(=O)O
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.048g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
196.162g/mol
Monoisotopic Mass:
196.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2
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