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Home > Nitro Compounds > 99066-80-5
99066-80-5 | Benzoic acid, 3-cyano-5-nitro-, methyl ester
CAS No: 99066-80-5 Catalog No: AG00IK7Y MDL No:MFCD00458621
Product Description
Catalog Number:
AG00IK7Y
Chemical Name:
Benzoic acid, 3-cyano-5-nitro-, methyl ester
CAS Number:
99066-80-5
Molecular Formula:
C9H6N2O4
Molecular Weight:
206.1549
MDL Number:
MFCD00458621
IUPAC Name:
methyl 3-cyano-5-nitrobenzoate
InChI:
InChI=1S/C9H6N2O4/c1-15-9(12)7-2-6(5-10)3-8(4-7)11(13)14/h2-4H,1H3
InChI Key:
ZMVKXPKHCOWFDJ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(cc(c1)[N+](=O)[O-])C(=O)OC
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:
1.7
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