4-azaspiro[2.4]hepta-1,4,6-triene

C6H5N — CID 71445357

IUPAC4-azaspiro[2.4]hepta-1,4,6-triene
SMILESC1=CC2(C=C2)N=C1
InChIInChI=1S/C6H5N/c1-2-6(3-4-6)7-5-1/h1-5H
InChIKeyCJFQLDMTMOIVSE-UHFFFAOYSA-N
MW91.11 g/mol
LogP0.94
Rot. Bonds

About 4-azaspiro[2.4]hepta-1,4,6-triene

4-azaspiro[2.4]hepta-1,4,6-triene (PubChem CID 71445357) has the molecular formula C6H5N and a molecular weight of 91.11 g/mol. Its IUPAC name is 4-azaspiro[2.4]hepta-1,4,6-triene.

Molecular Properties

Compound Name4-azaspiro[2.4]hepta-1,4,6-triene
PubChem CID71445357
Molecular FormulaC6H5N
Molecular Weight91.11 g/mol
Exact Mass91.04
IUPAC Name4-azaspiro[2.4]hepta-1,4,6-triene
SMILESC1=CC2(C=C2)N=C1
InChIInChI=1S/C6H5N/c1-2-6(3-4-6)7-5-1/h1-5H
InChIKeyCJFQLDMTMOIVSE-UHFFFAOYSA-N
XLogP0.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.11
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azaspiro[2.4]hepta-1,4,6-triene?
The IUPAC name of 4-azaspiro[2.4]hepta-1,4,6-triene (CID 71445357) is 4-azaspiro[2.4]hepta-1,4,6-triene.
What is the SMILES notation for 4-azaspiro[2.4]hepta-1,4,6-triene?
The canonical SMILES for 4-azaspiro[2.4]hepta-1,4,6-triene is C1=CC2(C=C2)N=C1.
What is the InChIKey of 4-azaspiro[2.4]hepta-1,4,6-triene?
The InChIKey is CJFQLDMTMOIVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N/c1-2-6(3-4-6)7-5-1/h1-5H.
What are the key properties of 4-azaspiro[2.4]hepta-1,4,6-triene?
4-azaspiro[2.4]hepta-1,4,6-triene has a molecular weight of 91.11 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaspiro[2.4]hepta-1,4,6-triene is sourced from PubChem (CID 71445357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).