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Home > Nitro Compounds > 893611-87-5
893611-87-5 | Benzoic acid,2-(3-methyl-1-piperazinyl)-3-nitro-
CAS No: 893611-87-5 Catalog No: AG003X5J MDL No:MFCD08056170
Product Description
Catalog Number:
AG003X5J
Chemical Name:
Benzoic acid,2-(3-methyl-1-piperazinyl)-3-nitro-
CAS Number:
893611-87-5
Molecular Formula:
C12H15N3O4
Molecular Weight:
265.2652
MDL Number:
MFCD08056170
IUPAC Name:
2-(3-methylpiperazin-1-yl)-3-nitrobenzoic acid
InChI:
InChI=1S/C12H15N3O4/c1-8-7-14(6-5-13-8)11-9(12(16)17)3-2-4-10(11)15(18)19/h2-4,8,13H,5-7H2,1H3,(H,16,17)
InChI Key:
KYYUCJDXASXGPX-UHFFFAOYSA-N
SMILES:
CC1NCCN(C1)c1c(cccc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.106g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
265.269g/mol
Monoisotopic Mass:
265.106g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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