5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene

C10H13ClN2O — CID 54553681

IUPAC5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene
SMILESCCCCOC1C=CC(Cl)=CC1=[N+]=[N-]
InChIInChI=1S/C10H13ClN2O/c1-2-3-6-14-10-5-4-8(11)7-9(10)13-12/h4-5,7,10H,2-3,6H2,1H3
InChIKeyZLRJCUVHQQMAHW-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.54
Rot. Bonds4

About 5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene

5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene (PubChem CID 54553681) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene
PubChem CID54553681
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene
SMILESCCCCOC1C=CC(Cl)=CC1=[N+]=[N-]
InChIInChI=1S/C10H13ClN2O/c1-2-3-6-14-10-5-4-8(11)7-9(10)13-12/h4-5,7,10H,2-3,6H2,1H3
InChIKeyZLRJCUVHQQMAHW-UHFFFAOYSA-N
XLogP2.54
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.54
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-butoxy-2-chloro-6-diazocyclohexa-1,3-diene?
The IUPAC name of 5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene (CID 54553681) is 5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene.
What is the SMILES notation for 5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene?
The canonical SMILES for 5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene is CCCCOC1C=CC(Cl)=CC1=[N+]=[N-].
What is the InChIKey of 5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene?
The InChIKey is ZLRJCUVHQQMAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-2-3-6-14-10-5-4-8(11)7-9(10)13-12/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of 5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene?
5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene has a molecular weight of 212.68 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-chloro-6-diazocyclohexa-1,3-diene is sourced from PubChem (CID 54553681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).