2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate

C8H10N2O2 — CID 174493888

IUPAC2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate
SMILESCOC(C)=O.c1ncc2c(n1)C2
InChIInChI=1S/C5H4N2.C3H6O2/c1-4-2-6-3-7-5(1)4;1-3(4)5-2/h2-3H,1H2;1-2H3
InChIKeyDRRQXOALIZAFTC-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.56
Rot. Bonds

About 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate

2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate (PubChem CID 174493888) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate.

Molecular Properties

Compound Name2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate
PubChem CID174493888
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate
SMILESCOC(C)=O.c1ncc2c(n1)C2
InChIInChI=1S/C5H4N2.C3H6O2/c1-4-2-6-3-7-5(1)4;1-3(4)5-2/h2-3H,1H2;1-2H3
InChIKeyDRRQXOALIZAFTC-UHFFFAOYSA-N
XLogP0.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate?
The IUPAC name of 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate (CID 174493888) is 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate.
What is the SMILES notation for 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate?
The canonical SMILES for 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate is COC(C)=O.c1ncc2c(n1)C2.
What is the InChIKey of 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate?
The InChIKey is DRRQXOALIZAFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2.C3H6O2/c1-4-2-6-3-7-5(1)4;1-3(4)5-2/h2-3H,1H2;1-2H3.
What are the key properties of 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate?
2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate has a molecular weight of 166.18 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate is sourced from PubChem (CID 174493888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).