A1I1G

pentyl 3-[3-nitro-4,5-bis(oxidanyl)phenyl]carbonylbenzoate

Created:	2025-02-07
Last modified:	2025-10-22

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1 entries where A1I1G is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	12

2D diagram of A1I1G

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Chemical Component Summary
Name	pentyl 3-[3-nitro-4,5-bis(oxidanyl)phenyl]carbonylbenzoate
Systematic Name (OpenEye OEToolkits)	pentyl 3-[3-nitro-4,5-bis(oxidanyl)phenyl]carbonylbenzoate
Formula	C₁₉ H₁₉ N O₇
Molecular Weight	373.357
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
InChI	InChI	1.06	InChI=1S/C19H19NO7/c1-2-3-4-8-27-19(24)13-7-5-6-12(9-13)17(22)14-10-15(20(25)26)18(23)16(21)11-14/h5-7,9-11,21,23H,2-4,8H2,1H3
InChIKey	InChI	1.06	DGTBONDMAXKVIM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	177692789

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