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114344-00-2 | Benzonitrile, 3-formyl-2-nitro-
CAS No: 114344-00-2 Catalog No: AG000B5A MDL No:
Product Description
Catalog Number:
AG000B5A
Chemical Name:
Benzonitrile, 3-formyl-2-nitro-
CAS Number:
114344-00-2
Molecular Formula:
C8H4N2O3
Molecular Weight:
176.1290
IUPAC Name:
3-formyl-2-nitrobenzonitrile
InChI:
InChI=1S/C8H4N2O3/c9-4-6-2-1-3-7(5-11)8(6)10(12)13/h1-3,5H
InChI Key:
HUGYRUWVKNAJOH-UHFFFAOYSA-N
SMILES:
O=Cc1cccc(c1[N+](=O)[O-])C#N
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.022g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.131g/mol
Monoisotopic Mass:
176.022g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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