Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3NT : Summary

Code

3NT

One-letter code

X

Molecule name

3-NITROTOLUENE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-methyl-3-nitrobenzene
OpenEye OEToolkits 1.5.0 1-methyl-3-nitro-benzene

Formula

C7 H7 N O2

Formal charge

0

Molecular weight

137.136 Da

SMILES

TypeProgramVersionDescriptor
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-]

IUPAC InChI

InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

IUPAC InChI key

QZYHIOPPLUPUJF-UHFFFAOYSA-N
3NT

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned