N-[(E)-[4-(1-adamantylamino)-4-oxidanylidene-butan-2-ylidene]amino]-2-chloranyl-4-nitro-benzamide

Systemtic Name: N-[(E)-[4-(1-adamantylamino)-4-oxidanylidene-butan-2-ylidene]amino]-2-chloranyl-4-nitro-benzamide Openeye Name: N-[(E)-[3-(1-adamantylamino)-1-methyl-3-oxo-propylidene]amino]-2-chloro-4-nitro-benzamide CAS Name: N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-chloro-4-nitrobenzamide IUPAC Name: N-[(E)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-chloro-4-nitrobenzamide Traditional Name: N-[(E)-[3-(1-adamantylamino)-3-keto-1-methyl-propylidene]amino]-2-chloro-4-nitro-benzamide Formula: C21H25ClN4O4 MolecularWeight: 432.9006

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Descriptors Computed from Structure

Canonical SMILES:

CC(=NNC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])Cl)CC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

C/C(=N\NC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])Cl)/CC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C21H25ClN4O4/c1-12(24-25-20(28)17-3-2-16(26(29)30)8-18(17)22)4-19(27)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h2-3,8,13-15H,4-7,9-11H2,1H3,(H,23,27)(H,25,28)/b24-12+