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Home > Nitro Compounds > 2008-59-5
2008-59-5 | Benzene, 1-isocyano-3-nitro-
CAS No: 2008-59-5 Catalog No: AG002D13 MDL No:
Product Description
Catalog Number:
AG002D13
Chemical Name:
Benzene, 1-isocyano-3-nitro-
CAS Number:
2008-59-5
Molecular Formula:
C7H4N2O2
Molecular Weight:
148.1189
IUPAC Name:
1-isocyano-3-nitrobenzene
InChI:
InChI=1S/C7H4N2O2/c1-8-6-3-2-4-7(5-6)9(10)11/h2-5H
InChI Key:
YZCSJSFXYQDTCK-UHFFFAOYSA-N
SMILES:
[C-]#[N+]c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
148.027g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
148.121g/mol
Monoisotopic Mass:
148.027g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
50.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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