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126893-36-5 | 1,4-Benzenediamine, N1,N1-dimethyl-N4-[(5-nitro-2-thienyl)methylene]-
CAS No: 126893-36-5 Catalog No: AG000TG9 MDL No:
Product Description
Catalog Number:
AG000TG9
Chemical Name:
1,4-Benzenediamine, N1,N1-dimethyl-N4-[(5-nitro-2-thienyl)methylene]-
CAS Number:
126893-36-5
Molecular Formula:
C13H13N3O2S
Molecular Weight:
275.3262
IUPAC Name:
N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline
InChI:
InChI=1S/C13H13N3O2S/c1-15(2)11-5-3-10(4-6-11)14-9-12-7-8-13(19-12)16(17)18/h3-9H,1-2H3
InChI Key:
BQYOZFZNJSSFPC-UHFFFAOYSA-N
SMILES:
CN(c1ccc(cc1)N=Cc1ccc(s1)[N+](=O)[O-])C
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.073g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
275.326g/mol
Monoisotopic Mass:
275.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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