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

C6H4NO3- — CID 59344489

IUPAC4-oxidooxyiminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=NO[O-])C=C1
InChIInChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7-10-9/h1-4,9H/p-1
InChIKeyYCRISVYDPAWOAJ-UHFFFAOYSA-M
MW138.10 g/mol
LogP-0.67
Rot. Bonds1

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

4-oxidooxyiminocyclohexa-2,5-dien-1-one (PubChem CID 59344489) has the molecular formula C6H4NO3- and a molecular weight of 138.10 g/mol. Its IUPAC name is 4-oxidooxyiminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-oxidooxyiminocyclohexa-2,5-dien-1-one
PubChem CID59344489
Molecular FormulaC6H4NO3-
Molecular Weight138.10 g/mol
Exact Mass138.02
IUPAC Name4-oxidooxyiminocyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=NO[O-])C=C1
InChIInChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7-10-9/h1-4,9H/p-1
InChIKeyYCRISVYDPAWOAJ-UHFFFAOYSA-M
XLogP-0.67
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.10
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
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-oxidooxyiminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-oxidooxyiminocyclohexa-2,5-dien-1-one (CID 59344489) is 4-oxidooxyiminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-oxidooxyiminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-oxidooxyiminocyclohexa-2,5-dien-1-one is O=C1C=CC(=NO[O-])C=C1.
What is the InChIKey of 4-oxidooxyiminocyclohexa-2,5-dien-1-one?
The InChIKey is YCRISVYDPAWOAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7-10-9/h1-4,9H/p-1.
What are the key properties of 4-oxidooxyiminocyclohexa-2,5-dien-1-one?
4-oxidooxyiminocyclohexa-2,5-dien-1-one has a molecular weight of 138.10 g/mol, XLogP of -0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxidooxyiminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59344489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).