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127971-53-3 | Benzoic acid, 4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitro-
CAS No: 127971-53-3 Catalog No: AG000XLO MDL No:
Product Description
Catalog Number:
AG000XLO
Chemical Name:
Benzoic acid, 4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitro-
CAS Number:
127971-53-3
Molecular Formula:
C13H17N3O6
Molecular Weight:
311.2906
IUPAC Name:
2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
InChI:
InChI=1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18)
InChI Key:
OYOCXOGNLMMZMC-UHFFFAOYSA-N
SMILES:
CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-])CC
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.112g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
311.294g/mol
Monoisotopic Mass:
311.112g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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