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Home > Nitro Compounds > 1240577-47-2
1240577-47-2 | 4-[2-(4-nitro-1H-pyrazol-1-yl)acetyl]benzonitrile
CAS No: 1240577-47-2 Catalog No: AG00JV1D MDL No:MFCD15486145
Product Description
Catalog Number:
AG00JV1D
Chemical Name:
4-[2-(4-nitro-1H-pyrazol-1-yl)acetyl]benzonitrile
CAS Number:
1240577-47-2
Molecular Formula:
C12H8N4O3
Molecular Weight:
256.2169
MDL Number:
MFCD15486145
IUPAC Name:
4-[2-(4-nitropyrazol-1-yl)acetyl]benzonitrile
InChI:
InChI=1S/C12H8N4O3/c13-5-9-1-3-10(4-2-9)12(17)8-15-7-11(6-14-15)16(18)19/h1-4,6-7H,8H2
InChI Key:
AEBMPOIRBGXNGQ-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C(=O)Cn1ncc(c1)[N+](=O)[O-]
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.06g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.221g/mol
Monoisotopic Mass:
256.06g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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