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N6C : Summary

Code

N6C

One-letter code

X

Molecule name

1-nitrohexane

Systematic names

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

Formula

C6 H13 N O2

Formal charge

0

Molecular weight

131.173 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3

IUPAC InChI key

FEYJIFXFOHFGCC-UHFFFAOYSA-N
N6C

wwPDB Information

Atom count

22 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned