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Methyl 2-Cyano-3-Nitrobenzoate

CAS No.:
77326-46-6
Catalog Number:
AG003563
Molecular Formula:
C9H6N2O4
Molecular Weight:
206.1549
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Product Description
Catalog Number:
AG003563
Chemical Name:
Methyl 2-Cyano-3-Nitrobenzoate
CAS Number:
77326-46-6
Molecular Formula:
C9H6N2O4
Molecular Weight:
206.1549
MDL Number:
MFCD25967115
IUPAC Name:
methyl 2-cyano-3-nitrobenzoate
InChI:
InChI=1S/C9H6N2O4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,1H3
InChI Key:
IKKNSRWBYKCBBC-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1C#N)[N+](=O)[O-]
Properties
Complexity:
314  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.033g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.157g/mol
Monoisotopic Mass:
206.033g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Properties