Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N8C : Summary

Code

N8C

One-letter code

X

Molecule name

1-nitrooctane

Systematic names

ProgramVersionName
ACDLabs 10.04 1-nitrooctane
OpenEye OEToolkits 1.5.0 1-nitrooctane

Formula

C8 H17 N O2

Formal charge

0

Molecular weight

159.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)CCCCCCCC
SMILES CACTVS 3.341 CCCCCCCC[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 CCCCCCCC[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC[N+](=O)[O-]

IUPAC InChI

InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3

IUPAC InChI key

KLGHUFNKRIWCDQ-UHFFFAOYSA-N
N8C

wwPDB Information

Atom count

28 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned