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203179-02-6 | Benzonitrile, 5-formyl-2-nitro-
CAS No: 203179-02-6 Catalog No: AG0028P0 MDL No:MFCD28968079
Product Description
Catalog Number:
AG0028P0
Chemical Name:
Benzonitrile, 5-formyl-2-nitro-
CAS Number:
203179-02-6
Molecular Formula:
C8H4N2O3
Molecular Weight:
176.1290
MDL Number:
MFCD28968079
IUPAC Name:
5-formyl-2-nitrobenzonitrile
InChI:
InChI=1S/C8H4N2O3/c9-4-7-3-6(5-11)1-2-8(7)10(12)13/h1-3,5H
InChI Key:
PAFVJMRUNSXWEM-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C=O)ccc1[N+](=O)[O-]
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:
1
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