4-hydroperoxyiminocyclohexa-2,5-dien-1-one

C6H5NO3 — CID 59344490

IUPAC4-hydroperoxyiminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=NOO)C=C1
InChIInChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7-10-9/h1-4,9H
InChIKeyYCRISVYDPAWOAJ-UHFFFAOYSA-N
MW139.11 g/mol
LogP0.53
Rot. Bonds1

About 4-hydroperoxyiminocyclohexa-2,5-dien-1-one

4-hydroperoxyiminocyclohexa-2,5-dien-1-one (PubChem CID 59344490) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 4-hydroperoxyiminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroperoxyiminocyclohexa-2,5-dien-1-one
PubChem CID59344490
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name4-hydroperoxyiminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=NOO)C=C1
InChIInChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7-10-9/h1-4,9H
InChIKeyYCRISVYDPAWOAJ-UHFFFAOYSA-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': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxyiminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroperoxyiminocyclohexa-2,5-dien-1-one (CID 59344490) is 4-hydroperoxyiminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroperoxyiminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroperoxyiminocyclohexa-2,5-dien-1-one is O=C1C=CC(=NOO)C=C1.
What is the InChIKey of 4-hydroperoxyiminocyclohexa-2,5-dien-1-one?
The InChIKey is YCRISVYDPAWOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7-10-9/h1-4,9H.
What are the key properties of 4-hydroperoxyiminocyclohexa-2,5-dien-1-one?
4-hydroperoxyiminocyclohexa-2,5-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 4-hydroperoxyiminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59344490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).