(4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde

C7H6N2O3 — CID 143207421

IUPAC(4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde
SMILES[H]/N=C1\C=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/b8-6+,9-7-
InChIKeyIGLCRMUCVNGJFC-FFELTBSMSA-N
MW166.14 g/mol
LogP0.55
Rot. Bonds2

About (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde

(4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 143207421) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name(4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde
PubChem CID143207421
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name(4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde
SMILES[H]/N=C1\C=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/b8-6+,9-7-
InChIKeyIGLCRMUCVNGJFC-FFELTBSMSA-N
XLogP0.55
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde (CID 143207421) is (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde is [H]/N=C1\C=C(C=O)C=C\C1=N\OO.
What is the InChIKey of (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is IGLCRMUCVNGJFC-FFELTBSMSA-N. The full InChI is InChI=1S/C7H6N2O3/c8-6-3-5(4-10)1-2-7(6)9-12-11/h1-4,8,11H/b8-6+,9-7-.
What are the key properties of (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde?
(4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 166.14 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-hydroperoxyimino-3-iminocyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 143207421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).