3NT

3-NITROTOLUENE

Created:	2005-03-15
Last modified:	2011-06-04

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4 entries where 3NT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	6

2D diagram of 3NT

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Chemical Component Summary
Name	3-NITROTOLUENE
Systematic Name (OpenEye OEToolkits)	1-methyl-3-nitro-benzene
Formula	C₇ H₇ N O₂
Molecular Weight	137.136
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=[N+]([O-])c1cccc(c1)C
SMILES	CACTVS	3.341	Cc1cccc(c1)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc(c1)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	Cc1cccc(c1)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc(c1)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChIKey	InChI	1.03	QZYHIOPPLUPUJF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL114059
PubChem	7422
ChEMBL	CHEMBL114059
ChEBI	CHEBI:39931
CCDC/CSD	MOVVUP, JIVTEN, MOVWAW, MOVVAV01

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