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126257-74-7 | Benzoic acid, 4-[(methylamino)methyl]-3-nitro-
CAS No: 126257-74-7 Catalog No: AG000SFL MDL No:
Product Description
Catalog Number:
AG000SFL
Chemical Name:
Benzoic acid, 4-[(methylamino)methyl]-3-nitro-
CAS Number:
126257-74-7
Molecular Formula:
C9H10N2O4
Molecular Weight:
210.1867
IUPAC Name:
4-(methylaminomethyl)-3-nitrobenzoic acid
InChI:
InChI=1S/C9H10N2O4/c1-10-5-7-3-2-6(9(12)13)4-8(7)11(14)15/h2-4,10H,5H2,1H3,(H,12,13)
InChI Key:
JYRRRGUYPMDAMW-UHFFFAOYSA-N
SMILES:
CNCc1ccc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
251
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:
2
Isotope Atom Count:
0
Molecular Weight:
210.189g/mol
Monoisotopic Mass:
210.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
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