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Home > Nitro Compounds > 948-31-2
948-31-2 | 2-methyl-3,5-dinitrobenzonitrile
CAS No: 948-31-2 Catalog No: AG00JGRN MDL No:MFCD00458632
Product Description
Catalog Number:
AG00JGRN
Chemical Name:
2-methyl-3,5-dinitrobenzonitrile
CAS Number:
948-31-2
Molecular Formula:
C8H5N3O4
Molecular Weight:
207.1430
MDL Number:
MFCD00458632
IUPAC Name:
2-methyl-3,5-dinitrobenzonitrile
InChI:
InChI=1S/C8H5N3O4/c1-5-6(4-9)2-7(10(12)13)3-8(5)11(14)15/h2-3H,1H3
InChI Key:
FJPAWDYXHVKZRC-UHFFFAOYSA-N
SMILES:
N#Cc1cc(cc(c1C)[N+](=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:
207.028g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
207.145g/mol
Monoisotopic Mass:
207.028g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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