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886631-29-4 | ETHYL 3-NITRO-4-(PIPERAZIN-1-YL)BENZOATE
CAS No: 886631-29-4 Catalog No: AG0047PA MDL No:MFCD27756611
Product Description
Catalog Number:
AG0047PA
Chemical Name:
ETHYL 3-NITRO-4-(PIPERAZIN-1-YL)BENZOATE
CAS Number:
886631-29-4
Molecular Formula:
C13H17N3O4
Molecular Weight:
279.2918
MDL Number:
MFCD27756611
IUPAC Name:
ethyl 3-nitro-4-piperazin-1-ylbenzoate
InChI:
InChI=1S/C13H17N3O4/c1-2-20-13(17)10-3-4-11(12(9-10)16(18)19)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChI Key:
QAGYBERSNPLRAY-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCC1
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.122g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.296g/mol
Monoisotopic Mass:
279.122g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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