3QU

4-(4-nitrobenzyl)pyridine

Created:	2011-02-25
Last modified:	2011-06-04

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1 entries where 3QU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	12

2D diagram of 3QU

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Chemical Component Summary
Name	4-(4-nitrobenzyl)pyridine
Systematic Name (OpenEye OEToolkits)	4-[(4-nitrophenyl)methyl]pyridine
Formula	C₁₂ H₁₀ N₂ O₂
Molecular Weight	214.22
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccc(cc1)Cc2ccncc2
SMILES	CACTVS	3.370	[O-][N+](=O)c1ccc(Cc2ccncc2)cc1
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1Cc2ccncc2)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.370	[O-][N+](=O)c1ccc(Cc2ccncc2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1Cc2ccncc2)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
InChIKey	InChI	1.03	MNHKUCBXXMFQDM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	14129
ChEMBL	CHEMBL1606980
CCDC/CSD	AGAXUD, NUQRAT, CERVIG

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