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Home > Nitro Compounds > 1012060-12-6
1012060-12-6 | Benzoic acid, 3-nitro-4-(1-piperazinyl)-, 1,1-diMethylethyl ester
CAS No: 1012060-12-6 Catalog No: AG0003YZ MDL No:
Product Description
Catalog Number:
AG0003YZ
Chemical Name:
Benzoic acid, 3-nitro-4-(1-piperazinyl)-, 1,1-diMethylethyl ester
CAS Number:
1012060-12-6
Molecular Formula:
C15H21N3O4
Molecular Weight:
307.3449
IUPAC Name:
tert-butyl 3-nitro-4-piperazin-1-ylbenzoate
InChI:
InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)11-4-5-12(13(10-11)18(20)21)17-8-6-16-7-9-17/h4-5,10,16H,6-9H2,1-3H3
InChI Key:
SGEIGWGOIVCNCC-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(c(c1)[N+](=O)[O-])N1CCNCC1)OC(C)(C)C
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.153g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.35g/mol
Monoisotopic Mass:
307.153g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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