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

C14H22N2O — CID 19040185

IUPAC5-diazo-2-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C14H22N2O/c1-2-3-4-5-6-7-12-17-14-10-8-13(16-15)9-11-14/h8,10-11H,2-7,9,12H2,1H3
InChIKeyYDXQXPRYWVHFOY-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.88
Rot. Bonds8

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

5-diazo-2-octoxycyclohexa-1,3-diene (PubChem CID 19040185) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-diazo-2-octoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-diazo-2-octoxycyclohexa-1,3-diene
PubChem CID19040185
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name5-diazo-2-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C14H22N2O/c1-2-3-4-5-6-7-12-17-14-10-8-13(16-15)9-11-14/h8,10-11H,2-7,9,12H2,1H3
InChIKeyYDXQXPRYWVHFOY-UHFFFAOYSA-N
XLogP3.88
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazo-2-octoxycyclohexa-1,3-diene?
The IUPAC name of 5-diazo-2-octoxycyclohexa-1,3-diene (CID 19040185) is 5-diazo-2-octoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-diazo-2-octoxycyclohexa-1,3-diene?
The canonical SMILES for 5-diazo-2-octoxycyclohexa-1,3-diene is CCCCCCCCOC1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of 5-diazo-2-octoxycyclohexa-1,3-diene?
The InChIKey is YDXQXPRYWVHFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-2-3-4-5-6-7-12-17-14-10-8-13(16-15)9-11-14/h8,10-11H,2-7,9,12H2,1H3.
What are the key properties of 5-diazo-2-octoxycyclohexa-1,3-diene?
5-diazo-2-octoxycyclohexa-1,3-diene has a molecular weight of 234.34 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2-octoxycyclohexa-1,3-diene is sourced from PubChem (CID 19040185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).