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XX2 : Summary

Code

XX2

One-letter code

X

Molecule name

1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-one
OpenEye OEToolkits 2.0.7 4-nitro-6-oxidanyl-cyclohexa-2,4-dien-1-one

Formula

C6 H4 N O4

Formal charge

0

Molecular weight

154.1 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+]([O-])C1=CC(O)C(=O)C=C1
SMILES CACTVS 3.385 O[C]1C=C(C=CC1=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 C1=CC(=O)[C](C=C1[N+](=O)[O-])O
Canonical SMILES CACTVS 3.385 O[C]1C=C(C=CC1=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CC(=O)[C](C=C1[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,6,9H/t6-/m1/s1

IUPAC InChI key

KJBVYJMPBKCQJZ-ZCFIWIBFSA-N
XX2

wwPDB Information

Atom count

15 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-05

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned