JO2

2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid

Created:	2019-03-13
Last modified:	2019-08-07

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1 entries where JO2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	6

2D diagram of JO2

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Chemical Component Summary
Name	2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]-4-nitro-benzoic acid
Formula	C₁₂ H₉ N₃ O₇
Molecular Weight	307.216
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1C(=O)N[CH]2CC(=O)NC2=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1[N+](=O)[O-])C(=O)NC2CC(=O)NC2=O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1C(=O)N[C@H]2CC(=O)NC2=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1[N+](=O)[O-])C(=O)N[C@H]2CC(=O)NC2=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C12H9N3O7/c16-9-4-8(11(18)14-9)13-10(17)7-3-5(15(21)22)1-2-6(7)12(19)20/h1-3,8H,4H2,(H,13,17)(H,19,20)(H,14,16,18)/t8-/m0/s1
InChIKey	InChI	1.03	QDQOIENHMXVJIB-QMMMGPOBSA-N

Related Resource References

Resource Name	Reference
PubChem	138756817

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