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Home > Nitro Compounds > 402739-42-8
402739-42-8 | 4-(5-Methyl-3,4-dinitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CAS No: 402739-42-8 Catalog No: AG01EVU7 MDL No:
Product Description
Catalog Number:
AG01EVU7
Chemical Name:
4-(5-Methyl-3,4-dinitro-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CAS Number:
402739-42-8
Molecular Formula:
C13H12N4O6
Molecular Weight:
320.2576
IUPAC Name:
methyl 4-[(5-methyl-3,4-dinitropyrazol-1-yl)methyl]benzoate
InChI:
InChI=1S/C13H12N4O6/c1-8-11(16(19)20)12(17(21)22)14-15(8)7-9-3-5-10(6-4-9)13(18)23-2/h3-6H,7H2,1-2H3
InChI Key:
BABMIBQCFAFYFF-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)Cn1nc(c(c1C)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.076g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
320.261g/mol
Monoisotopic Mass:
320.076g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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