7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole

Details:

1. Introduction of 7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole

The 7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole, with its CAS NO 18378-20-6, is a kind of brown powder. It has synonyms of 4-Benzofurazanamine,7-nitro-N-(phenylmethyl)-;Benzofurazan, 4-(benzylamino)-7-nitro- (8CI);7-Benzylamino-4-nitro-2,1,3-benzoxadiazole;NSC 240867 and 7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole. 7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole should be stored in shady and cool warehouse.

2. Properties of 7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole

(1) XLogP3-AA 2.5  (2) H-Bond Donor 1  (3) H-Bond Acceptor 6
(4) Rotatable Bond Count 3  (5) Tautomer Count 4  (6) Exact Mass 270.07529
(7) MonoIsotopic Mass 270.07529  (8) Topological Polar Surface Area 96.8
(9) Heavy Atom Count 20 (10) Complexity 343 (11) Covalently-Bonded Unit Count 1
(12) Feature 3D Acceptor Count 4  (13) Feature 3D Donor Count 1
(14) Feature 3D Anion Count 1  (15) Feature 3D Cation Count 1
(16) Feature 3D Ring Count 3 (17) Effective Rotor Count 4
(18) Conformer Sampling RMSD 0.6 (19) CID Conformer Count 18
 

3. Structure descriptors of 7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole

IUPAC Name: N-benzyl-4-nitro-2,1,3-benzoxadiazol-7-amine

InChI: InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-
1-3-5-9/h1-7,14H,8H2

InChIKey: GZFKJMWBKTUNJS-UHFFFAOYSA-N

Canonical SMILES : C1=CC=C(C=C1)CNC2=CC=C(C3=NON=C23)[N+](=O)[O-]