5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one

C6H7NO2 — CID 12631333

IUPAC5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCOC1=CC2NC(=O)C12
InChIInChI=1S/C6H7NO2/c1-9-4-2-3-5(4)6(8)7-3/h2-3,5H,1H3,(H,7,8)
InChIKeyLMEZAKPJWZMLQK-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.36
Rot. Bonds1

About 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one

5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 12631333) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID12631333
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCOC1=CC2NC(=O)C12
InChIInChI=1S/C6H7NO2/c1-9-4-2-3-5(4)6(8)7-3/h2-3,5H,1H3,(H,7,8)
InChIKeyLMEZAKPJWZMLQK-UHFFFAOYSA-N
XLogP-0.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 12631333) is 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one is COC1=CC2NC(=O)C12.
What is the InChIKey of 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is LMEZAKPJWZMLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-9-4-2-3-5(4)6(8)7-3/h2-3,5H,1H3,(H,7,8).
What are the key properties of 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 125.13 g/mol, XLogP of -0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 12631333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).