[(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium

C7H7N2O3+ — CID 143207420

IUPAC[(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium
SMILES[NH2+]=C1C=C(C=O)C=C/C1=N/OO
InChIInChI=1S/C7H6N2O3/c8-6-3-5(4-10)1-2-7(6)9-12-11/h1-4,8,11H/p+1/b8-6?,9-7-
InChIKeyIGLCRMUCVNGJFC-FRYQIGRPSA-O
MW167.14 g/mol
LogP-1.27
Rot. Bonds2

About [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium

[(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium (PubChem CID 143207420) has the molecular formula C7H7N2O3+ and a molecular weight of 167.14 g/mol. Its IUPAC name is [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium.

Molecular Properties

Compound Name[(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium
PubChem CID143207420
Molecular FormulaC7H7N2O3+
Molecular Weight167.14 g/mol
Exact Mass167.05
IUPAC Name[(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium
SMILES[NH2+]=C1C=C(C=O)C=C/C1=N/OO
InChIInChI=1S/C7H6N2O3/c8-6-3-5(4-10)1-2-7(6)9-12-11/h1-4,8,11H/p+1/b8-6?,9-7-
InChIKeyIGLCRMUCVNGJFC-FRYQIGRPSA-O
XLogP-1.27
TPSA84.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium with MolForge

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Related Compounds

3-Imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde
CID 89387721
(3-Formyl-6-oxocyclohexa-2,4-dien-1-ylidene)azanium
CID 134860494
3-Imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde;iron
CID 89387762
5,6-Diiminocyclohexa-1,3-diene-1-carbaldehyde
CID 89745851
(3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde
CID 126627046
6-Hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde
CID 130364401
4-Iminocyclohexa-1,5-diene-1-carbaldehyde
CID 151352510
4-Iminocyclohexa-1,5-diene-1-carbaldehyde
CID 12452104
(4-Formylcyclohexa-2,4-dien-1-ylidene)azanide
CID 101133419
(6E)-6-aminooxyiminocyclohexa-1,3-diene-1-carbaldehyde
CID 143199497
(4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde
CID 143207421
4-Imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde
CID 143900904

Frequently Asked Questions

What is the IUPAC name of [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium?
The IUPAC name of [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium (CID 143207420) is [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium.
What is the SMILES notation for [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium?
The canonical SMILES for [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium is [NH2+]=C1C=C(C=O)C=C/C1=N/OO.
What is the InChIKey of [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium?
The InChIKey is IGLCRMUCVNGJFC-FRYQIGRPSA-O. The full InChI is InChI=1S/C7H6N2O3/c8-6-3-5(4-10)1-2-7(6)9-12-11/h1-4,8,11H/p+1/b8-6?,9-7-.
What are the key properties of [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium?
[(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium has a molecular weight of 167.14 g/mol, XLogP of -1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z)-3-formyl-6-hydroperoxyiminocyclohexa-2,4-dien-1-ylidene]azanium is sourced from PubChem (CID 143207420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).