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Home > Nitro Compounds > 54415-82-6
54415-82-6 | Propanedioic acid, (3-nitro-4-pyridinyl)-, diethyl ester
CAS No: 54415-82-6 Catalog No: AG00I9Q8 MDL No:MFCD15146656
Product Description
Catalog Number:
AG00I9Q8
Chemical Name:
Propanedioic acid, (3-nitro-4-pyridinyl)-, diethyl ester
CAS Number:
54415-82-6
Molecular Formula:
C12H14N2O6
Molecular Weight:
282.2494
MDL Number:
MFCD15146656
IUPAC Name:
diethyl 2-(3-nitropyridin-4-yl)propanedioate
InChI:
InChI=1S/C12H14N2O6/c1-3-19-11(15)10(12(16)20-4-2)8-5-6-13-7-9(8)14(17)18/h5-7,10H,3-4H2,1-2H3
InChI Key:
LAVQMCRFEBZEEH-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(c1ccncc1[N+](=O)[O-])C(=O)OCC
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.085g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
282.252g/mol
Monoisotopic Mass:
282.085g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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