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Home > Nitro Compounds > 1006569-15-8
1006569-15-8 | 3-[(3-nitro-1H-pyrazol-1-yl)methyl]benzonitrile
CAS No: 1006569-15-8 Catalog No: AG00JV05 MDL No:MFCD02029257
Product Description
Catalog Number:
AG00JV05
Chemical Name:
3-[(3-nitro-1H-pyrazol-1-yl)methyl]benzonitrile
CAS Number:
1006569-15-8
Molecular Formula:
C11H8N4O2
Molecular Weight:
228.2068
MDL Number:
MFCD02029257
IUPAC Name:
3-[(3-nitropyrazol-1-yl)methyl]benzonitrile
InChI:
InChI=1S/C11H8N4O2/c12-7-9-2-1-3-10(6-9)8-14-5-4-11(13-14)15(16)17/h1-6H,8H2
InChI Key:
FIVJGNQQFWAHCH-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)Cn1ccc(n1)[N+](=O)[O-]
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.065g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.211g/mol
Monoisotopic Mass:
228.065g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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