6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile

C9H10N2O2 — CID 12631345

IUPAC6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile
SMILESCOC12C=CNC(=O)C1CC2C#N
InChIInChI=1S/C9H10N2O2/c1-13-9-2-3-11-8(12)7(9)4-6(9)5-10/h2-3,6-7H,4H2,1H3,(H,11,12)
InChIKeyGIZXLXYCODZHDY-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.17
Rot. Bonds1

About 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile

6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile (PubChem CID 12631345) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile.

Molecular Properties

Compound Name6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile
PubChem CID12631345
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile
SMILESCOC12C=CNC(=O)C1CC2C#N
InChIInChI=1S/C9H10N2O2/c1-13-9-2-3-11-8(12)7(9)4-6(9)5-10/h2-3,6-7H,4H2,1H3,(H,11,12)
InChIKeyGIZXLXYCODZHDY-UHFFFAOYSA-N
XLogP0.17
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile?
The IUPAC name of 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile (CID 12631345) is 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile.
What is the SMILES notation for 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile?
The canonical SMILES for 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile is COC12C=CNC(=O)C1CC2C#N.
What is the InChIKey of 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile?
The InChIKey is GIZXLXYCODZHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-13-9-2-3-11-8(12)7(9)4-6(9)5-10/h2-3,6-7H,4H2,1H3,(H,11,12).
What are the key properties of 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile?
6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile is sourced from PubChem (CID 12631345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).