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Home > Nitro Compounds > 875770-25-5
875770-25-5 | 1-Propanone, 1-(4-nitrophenyl)-3-(1H-1,2,4-triazol-1-yl)-
CAS No: 875770-25-5 Catalog No: AG004MDS MDL No:
Product Description
Catalog Number:
AG004MDS
Chemical Name:
1-Propanone, 1-(4-nitrophenyl)-3-(1H-1,2,4-triazol-1-yl)-
CAS Number:
875770-25-5
Molecular Formula:
C11H10N4O3
Molecular Weight:
246.2221
IUPAC Name:
1-(4-nitrophenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
InChI:
InChI=1S/C11H10N4O3/c16-11(5-6-14-8-12-7-13-14)9-1-3-10(4-2-9)15(17)18/h1-4,7-8H,5-6H2
InChI Key:
BVOCOEOEWVSVCG-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])CCn1ncnc1
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.075g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.226g/mol
Monoisotopic Mass:
246.075g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
93.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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