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Home > Nitro Compounds > 956626-42-9
956626-42-9 | N-[(E)-2-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)ethenyl]aniline
CAS No: 956626-42-9 Catalog No: AG00ISJ5 MDL No:MFCD05256399
Product Description
Catalog Number:
AG00ISJ5
Chemical Name:
N-[(E)-2-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)ethenyl]aniline
CAS Number:
956626-42-9
Molecular Formula:
C13H14N4O2
Molecular Weight:
258.2759
MDL Number:
MFCD05256399
IUPAC Name:
N-[(E)-2-(2,5-dimethyl-4-nitropyrazol-3-yl)ethenyl]aniline
InChI:
InChI=1S/C13H14N4O2/c1-10-13(17(18)19)12(16(2)15-10)8-9-14-11-6-4-3-5-7-11/h3-9,14H,1-2H3/b9-8+
InChI Key:
CRFUMOIFSZQDOO-CMDGGOBGSA-N
SMILES:
Cn1nc(c(c1/C=C/Nc1ccccc1)[N+](=O)[O-])C
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
258.112g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.281g/mol
Monoisotopic Mass:
258.112g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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