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Home > Nitro Compounds > 129882-02-6
129882-02-6 | N-[1-(1H-1,2,3-Benzotriazol-1-yl)butyl]-3-nitroaniline
CAS No: 129882-02-6 Catalog No: AG01F7Y6 MDL No:MFCD00504795
Product Description
Catalog Number:
AG01F7Y6
Chemical Name:
N-[1-(1H-1,2,3-Benzotriazol-1-yl)butyl]-3-nitroaniline
CAS Number:
129882-02-6
Molecular Formula:
C16H17N5O2
Molecular Weight:
311.3385
MDL Number:
MFCD00504795
IUPAC Name:
N-[1-(benzotriazol-1-yl)butyl]-3-nitroaniline
InChI:
InChI=1S/C16H17N5O2/c1-2-6-16(17-12-7-5-8-13(11-12)21(22)23)20-15-10-4-3-9-14(15)18-19-20/h3-5,7-11,16-17H,2,6H2,1H3
InChI Key:
YBGIZBDXNVYLOS-UHFFFAOYSA-N
SMILES:
CCCC(n1nnc2c1cccc2)Nc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.138g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.345g/mol
Monoisotopic Mass:
311.138g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
88.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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