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Home > Nitro Compounds > 99239-15-3
99239-15-3 | 2-(3-nitrobenzyl)guanidine
CAS No: 99239-15-3 Catalog No: AG005SSQ MDL No:
Product Description
Catalog Number:
AG005SSQ
Chemical Name:
2-(3-nitrobenzyl)guanidine
CAS Number:
99239-15-3
Molecular Formula:
C8H10N4O2
Molecular Weight:
194.1906
IUPAC Name:
benzyl N-[(2S,3R,6S)-2-methoxy-6-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl]carbamate
InChI:
InChI=1S/C24H30N2O6/c1-17(25-23(27)30-15-18-9-5-3-6-10-18)21-14-13-20(22(29-2)32-21)26-24(28)31-16-19-11-7-4-8-12-19/h3-12,17,20-22H,13-16H2,1-2H3,(H,25,27)(H,26,28)/t17-,20+,21-,22-/m0/s1
InChI Key:
WXFJVFHKBSEQRB-XGARDCMYSA-N
SMILES:
NC(=NCc1cccc(c1)[N+](=O)[O-])N
Properties
Complexity:
577
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
442.21g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
442.512g/mol
Monoisotopic Mass:
442.21g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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