4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene

C7H7NO — CID 102402600

IUPAC4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene
SMILESCOC1=CC2N=C2C=C1
InChIInChI=1S/C7H7NO/c1-9-5-2-3-6-7(4-5)8-6/h2-4,7H,1H3
InChIKeyHCADCXLNEQTGTN-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.91
Rot. Bonds1

About 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene

4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene (PubChem CID 102402600) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene.

Molecular Properties

Compound Name4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene
PubChem CID102402600
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene
SMILESCOC1=CC2N=C2C=C1
InChIInChI=1S/C7H7NO/c1-9-5-2-3-6-7(4-5)8-6/h2-4,7H,1H3
InChIKeyHCADCXLNEQTGTN-UHFFFAOYSA-N
XLogP0.91
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene?
The IUPAC name of 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene (CID 102402600) is 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene.
What is the SMILES notation for 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene?
The canonical SMILES for 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene is COC1=CC2N=C2C=C1.
What is the InChIKey of 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene?
The InChIKey is HCADCXLNEQTGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-9-5-2-3-6-7(4-5)8-6/h2-4,7H,1H3.
What are the key properties of 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene?
4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene has a molecular weight of 121.14 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene is sourced from PubChem (CID 102402600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).