Chemical Components in the PDB

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NIN : Summary

Code

NIN

One-letter code

X

Molecule name

DINITROPHENYLENE

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dinitrobenzene
OpenEye OEToolkits 1.7.6 1,3-dinitrobenzene

Formula

C6 H4 N2 O4

Formal charge

0

Molecular weight

168.107 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c1cccc([N+]([O-])=O)c1
SMILES CACTVS 3.370 [O-][N+](=O)c1cccc(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1cccc(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

IUPAC InChI

InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H

IUPAC InChI key

WDCYWAQPCXBPJA-UHFFFAOYSA-N
NIN

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-26

Last modified at

2012-01-25

Status

Released

Obsoleted

Not Assigned