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Home > Nitro Compounds > 1171685-13-4
1171685-13-4 | 1-hexyl-4-nitro-1H-pyrazole
CAS No: 1171685-13-4 Catalog No: AG00IUTT MDL No:MFCD11100253
Product Description
Catalog Number:
AG00IUTT
Chemical Name:
1-hexyl-4-nitro-1H-pyrazole
CAS Number:
1171685-13-4
Molecular Formula:
C9H15N3O2
Molecular Weight:
197.2343
MDL Number:
MFCD11100253
IUPAC Name:
1-hexyl-4-nitropyrazole
InChI:
InChI=1S/C9H15N3O2/c1-2-3-4-5-6-11-8-9(7-10-11)12(13)14/h7-8H,2-6H2,1H3
InChI Key:
ZJVSHABVHNCCRT-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cn(nc1)CCCCCC
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.116g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
197.238g/mol
Monoisotopic Mass:
197.116g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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