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Home > Nitro Compounds > 86671-25-2
86671-25-2 | 4-(2-nitrophenyl)-3-oxobutanenitrile
CAS No: 86671-25-2 Catalog No: AG004KX4 MDL No:
Product Description
Catalog Number:
AG004KX4
Chemical Name:
4-(2-nitrophenyl)-3-oxobutanenitrile
CAS Number:
86671-25-2
Molecular Formula:
C10H8N2O3
Molecular Weight:
204.1821
IUPAC Name:
4-(2-nitrophenyl)-3-oxobutanenitrile
InChI:
InChI=1S/C10H8N2O3/c11-6-5-9(13)7-8-3-1-2-4-10(8)12(14)15/h1-4H,5,7H2
InChI Key:
QNOGTAOEQLEAFB-UHFFFAOYSA-N
SMILES:
N#CCC(=O)Cc1ccccc1[N+](=O)[O-]
NSC Number:
152135
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.053g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.185g/mol
Monoisotopic Mass:
204.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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