5-diazo-2-propoxyperoxycyclohexa-1,3-diene

C9H12N2O3 — CID 21429622

IUPAC5-diazo-2-propoxyperoxycyclohexa-1,3-diene
SMILESCCCOOOC1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C9H12N2O3/c1-2-7-12-14-13-9-5-3-8(11-10)4-6-9/h3,5-6H,2,4,7H2,1H3
InChIKeyVFPIWCGDEKNKKD-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.79
Rot. Bonds5

About 5-diazo-2-propoxyperoxycyclohexa-1,3-diene

5-diazo-2-propoxyperoxycyclohexa-1,3-diene (PubChem CID 21429622) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-diazo-2-propoxyperoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-diazo-2-propoxyperoxycyclohexa-1,3-diene
PubChem CID21429622
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-diazo-2-propoxyperoxycyclohexa-1,3-diene
SMILESCCCOOOC1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C9H12N2O3/c1-2-7-12-14-13-9-5-3-8(11-10)4-6-9/h3,5-6H,2,4,7H2,1H3
InChIKeyVFPIWCGDEKNKKD-UHFFFAOYSA-N
XLogP1.79
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 5-diazo-2-propoxyperoxycyclohexa-1,3-diene?
The IUPAC name of 5-diazo-2-propoxyperoxycyclohexa-1,3-diene (CID 21429622) is 5-diazo-2-propoxyperoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-diazo-2-propoxyperoxycyclohexa-1,3-diene?
The canonical SMILES for 5-diazo-2-propoxyperoxycyclohexa-1,3-diene is CCCOOOC1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of 5-diazo-2-propoxyperoxycyclohexa-1,3-diene?
The InChIKey is VFPIWCGDEKNKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-7-12-14-13-9-5-3-8(11-10)4-6-9/h3,5-6H,2,4,7H2,1H3.
What are the key properties of 5-diazo-2-propoxyperoxycyclohexa-1,3-diene?
5-diazo-2-propoxyperoxycyclohexa-1,3-diene has a molecular weight of 196.21 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2-propoxyperoxycyclohexa-1,3-diene is sourced from PubChem (CID 21429622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).