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Home > Nitro Compounds > 100719-33-3
100719-33-3 | Propanedioic acid, 2-[1-(4-methylphenyl)-2-nitroethyl]-, 1,3-dimethyl ester
CAS No: 100719-33-3 Catalog No: AG0002PG MDL No:
Product Description
Catalog Number:
AG0002PG
Chemical Name:
Propanedioic acid, 2-[1-(4-methylphenyl)-2-nitroethyl]-, 1,3-dimethyl ester
CAS Number:
100719-33-3
Molecular Formula:
C14H17NO6
Molecular Weight:
295.2879
IUPAC Name:
dimethyl 2-[1-(4-methylphenyl)-2-nitroethyl]propanedioate
InChI:
InChI=1S/C14H17NO6/c1-9-4-6-10(7-5-9)11(8-15(18)19)12(13(16)20-2)14(17)21-3/h4-7,11-12H,8H2,1-3H3
InChI Key:
CFNLQAIKBRQDQG-UHFFFAOYSA-N
SMILES:
COC(=O)C(C(c1ccc(cc1)C)C[N+](=O)[O-])C(=O)OC
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.106g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
295.291g/mol
Monoisotopic Mass:
295.106g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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