(6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one

C6H5NO3 — CID 24835386

IUPAC(6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=N/OO
InChIInChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7-10-9/h1-4,9H/b7-5-
InChIKeyNVSDEASEDSXLCM-ALCCZGGFSA-N
MW139.11 g/mol
LogP0.53
Rot. Bonds1

About (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one

(6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one (PubChem CID 24835386) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one
PubChem CID24835386
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name(6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=N/OO
InChIInChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7-10-9/h1-4,9H/b7-5-
InChIKeyNVSDEASEDSXLCM-ALCCZGGFSA-N
XLogP0.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one?
The IUPAC name of (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one (CID 24835386) is (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one?
The canonical SMILES for (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one is O=C1C=CC=C/C1=N/OO.
What is the InChIKey of (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one?
The InChIKey is NVSDEASEDSXLCM-ALCCZGGFSA-N. The full InChI is InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7-10-9/h1-4,9H/b7-5-.
What are the key properties of (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one?
(6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one has a molecular weight of 139.11 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-hydroperoxyiminocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 24835386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).