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909229-53-4 | methyl 4-nitro-2-(1H-tetrazol-1-yl)benzoate
CAS No: 909229-53-4 Catalog No: AG01FB4A MDL No:
Product Description
Catalog Number:
AG01FB4A
Chemical Name:
methyl 4-nitro-2-(1H-tetrazol-1-yl)benzoate
CAS Number:
909229-53-4
Molecular Formula:
C9H7N5O4
Molecular Weight:
249.1830
IUPAC Name:
methyl 4-nitro-2-(tetrazol-1-yl)benzoate
InChI:
InChI=1S/C9H7N5O4/c1-18-9(15)7-3-2-6(14(16)17)4-8(7)13-5-10-11-12-13/h2-5H,1H3
InChI Key:
FGXGKZAIUXYCHV-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1n1cnnn1)[N+](=O)[O-]
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.05g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.186g/mol
Monoisotopic Mass:
249.05g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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