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Home > Nitro Compounds > 1260777-93-2
1260777-93-2 | Benzoic acid, 2-cyano-5-nitro-, methyl ester
CAS No: 1260777-93-2 Catalog No: AG000R8A MDL No:
Product Description
Catalog Number:
AG000R8A
Chemical Name:
Benzoic acid, 2-cyano-5-nitro-, methyl ester
CAS Number:
1260777-93-2
Molecular Formula:
C9H6N2O4
Molecular Weight:
206.1549
IUPAC Name:
methyl 2-cyano-5-nitrobenzoate
InChI:
InChI=1S/C9H6N2O4/c1-15-9(12)8-4-7(11(13)14)3-2-6(8)5-10/h2-4H,1H3
InChI Key:
VWINUIIJHHBLKR-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(ccc1C#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:
1.3
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